1365531-85-6 (C48H28F24O4P2)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C(=C1)P(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=C(C=C(C=C4P(C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F)OC)OC)OC

InChI

InChI=1S/C48H28F24O4P2/c1-73-29-17-35(75-3)39(37(19-29)77(31-9-21(41(49,50)51)5-22(10-31)42(52,53)54)32-11-23(43(55,56)57)6-24(12-32)44(58,59)60)40-36(76-4)18-30(74-2)20-38(40)78(33-13-25(45(61,62)63)7-26(14-33)46(64,65)66)34-15-27(47(67,68)69)8-28(16-34)48(70,71)72/h5-20H,1-4H3

InChIKey

JDKXXRZDVSJSNQ-UHFFFAOYSA-N

Compound name

[2-[2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-4,6-dimethoxyphenyl]-3,5-dimethoxyphenyl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1187.115176	356.1
[M+Na]+	1209.097118	363.8
[M-H]-	1185.100624	348.9
[M+NH4]+	1204.141723	296.5
[M+K]+	1225.071058	357.7
[M+H-H2O]+	1169.105160	324.9
[M+HCOO]-	1231.106101	308.6
[M+CH3COO]-	1245.121751	325.5
[M+Na-2H]-	1207.082566	340.8
[M]+	1186.10735142	333.5
[M]-	1186.10844858	333.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1187.115176

356.1

[M+Na]+

1209.097118

363.8

[M-H]-

1185.100624

348.9

[M+NH4]+

1204.141723

296.5

[M+K]+

1225.071058

357.7

[M+H-H2O]+

1169.105160

324.9

[M+HCOO]-

1231.106101

308.6

[M+CH3COO]-

1245.121751

325.5

[M+Na-2H]-

1207.082566

340.8

[M]+

1186.10735142

333.5

[M]-

1186.10844858

333.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1365531-85-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe