PubChemLite - 36965-71-6 (C44H10F20N4)

Structural Information

Molecular Formula

SMILES

C1=CC2=CC3=NC(=C(C4=C(C(=C(N4C5=C(C(=C(C(=C5F)F)F)F)F)C=C6C=CC(=N6)C=C1N2)C7=C(C(=C(C(=C7F)F)F)F)F)C8=C(C(=C(C(=C8F)F)F)F)F)C9=C(C(=C(C(=C9F)F)F)F)F)C=C3

InChI

InChI=1S/C44H10F20N4/c45-23-20(24(46)30(52)35(57)29(23)51)17-15-6-5-13(67-15)8-12-2-1-10(65-12)7-11-3-4-14(66-11)9-16-18(21-25(47)31(53)36(58)32(54)26(21)48)19(22-27(49)33(55)37(59)34(56)28(22)50)43(17)68(16)44-41(63)39(61)38(60)40(62)42(44)64/h1-9,65H

InChIKey

LYMVHNBGCIAWOO-UHFFFAOYSA-N

Compound name

10,12,13,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-21H-porphyrin

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]+	975.06588	296.6
[M+Na]+	997.04782	316.8
[M-H]-	973.05132	294.7
[M+NH4]+	992.09242	293.9
[M+K]+	1013.0218	301.7
[M+H-H2O]+	957.05586	281.3
[M+HCOO]-	1019.0568	292.7
[M+CH3COO]-	1033.0725	295.8
[M+Na-2H]-	995.03327	273.4
[M]+	974.05805	293.4
[M]-	974.05915	293.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

975.06588

296.6

[M+Na]+

997.04782

316.8

[M-H]-

973.05132

294.7

[M+NH4]+

992.09242

293.9

[M+K]+

1013.0218

301.7

[M+H-H2O]+

957.05586

281.3

[M+HCOO]-

1019.0568

292.7

[M+CH3COO]-

1033.0725

295.8

[M+Na-2H]-

995.03327

273.4

[M]+

974.05805

293.4

[M]-

974.05915

293.4

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

36965-71-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe