PubChemLite - Meso-tetrakis(2,6-dichlorophenyl)-porphine deriv (C44H22Cl8N4)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C(=C1)Cl)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=C(C=CC=C7Cl)Cl)C8=C(C=CC=C8Cl)Cl)C=C4)C9=C(C=CC=C9Cl)Cl)N3)Cl

InChI

InChI=1S/C44H22Cl8N4/c45-21-5-1-6-22(46)37(21)41-29-13-15-31(53-29)42(38-23(47)7-2-8-24(38)48)33-17-19-35(55-33)44(40-27(51)11-4-12-28(40)52)36-20-18-34(56-36)43(32-16-14-30(41)54-32)39-25(49)9-3-10-26(39)50/h1-20,53,56H

InChIKey

UQASJTNIEXIESH-UHFFFAOYSA-N

Compound name

5,10,15,20-tetrakis(2,6-dichlorophenyl)-21,23-dihydroporphyrin

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]+	886.94252	254.8
[M+Na]+	908.92446	262.4
[M-H]-	884.92796	251.8
[M+NH4]+	903.96906	252.6
[M+K]+	924.89840	262.7
[M+H-H2O]+	868.93250	244.7
[M+HCOO]-	930.93344	234.2
[M+CH3COO]-	944.94909	251.8
[M+Na-2H]-	906.90991	239.8
[M]+	885.93469	256.6
[M]-	885.93579	256.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

886.94252

254.8

[M+Na]+

908.92446

262.4

[M-H]-

884.92796

251.8

[M+NH4]+

903.96906

252.6

[M+K]+

924.89840

262.7

[M+H-H2O]+

868.93250

244.7

[M+HCOO]-

930.93344

234.2

[M+CH3COO]-

944.94909

251.8

[M+Na-2H]-

906.90991

239.8

[M]+

885.93469

256.6

[M]-

885.93579

256.6

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

Meso-tetrakis(2,6-dichlorophenyl)-porphine deriv

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe