1810068-31-5 (C36H31F12O4P)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C(=CC=C1)OC(C)C)C2=C(C=CC(=C2P(C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)OC)OC

InChI

InChI=1S/C36H31F12O4P/c1-18(2)51-27-8-7-9-28(52-19(3)4)30(27)31-26(49-5)10-11-29(50-6)32(31)53(24-14-20(33(37,38)39)12-21(15-24)34(40,41)42)25-16-22(35(43,44)45)13-23(17-25)36(46,47)48/h7-19H,1-6H3

InChIKey

XEACOTDENIXQLW-UHFFFAOYSA-N

Compound name

bis[3,5-bis(trifluoromethyl)phenyl]-[2-[2,6-di(propan-2-yloxy)phenyl]-3,6-dimethoxyphenyl]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]+	787.184076	287.7
[M+Na]+	809.166018	294.6
[M-H]-	785.169524	284.6
[M+NH4]+	804.210623	283.5
[M+K]+	825.139958	288.9
[M+H-H2O]+	769.174060	264.3
[M+HCOO]-	831.175001	289.4
[M+CH3COO]-	845.190651	291.9
[M+Na-2H]-	807.151466	274.5
[M]+	786.17625142	279.4
[M]-	786.17734858	279.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

787.184076

287.7

[M+Na]+

809.166018

294.6

[M-H]-

785.169524

284.6

[M+NH4]+

804.210623

283.5

[M+K]+

825.139958

288.9

[M+H-H2O]+

769.174060

264.3

[M+HCOO]-

831.175001

289.4

[M+CH3COO]-

845.190651

291.9

[M+Na-2H]-

807.151466

274.5

[M]+

786.17625142

279.4

[M]-

786.17734858

279.4

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

1810068-31-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe