PubChemLite - 5,10,15,20-tetra-2-thienyl-porphine (C36H22N4S4)

Structural Information

Molecular Formula

SMILES

C1=CSC(=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=CS7)C8=CC=CS8)C=C4)C9=CC=CS9)N3

InChI

InChI=1S/C36H22N4S4/c1-5-29(41-17-1)33-21-9-11-23(37-21)34(30-6-2-18-42-30)25-13-15-27(39-25)36(32-8-4-20-44-32)28-16-14-26(40-28)35(31-7-3-19-43-31)24-12-10-22(33)38-24/h1-20,37,40H

InChIKey

QTBZIEZZDWDDFD-UHFFFAOYSA-N

Compound name

5,10,15,20-tetrathiophen-2-yl-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]+	639.08003	201.7
[M+Na]+	661.06197	222.6
[M-H]-	637.06547	220.1
[M+NH4]+	656.10657	219.8
[M+K]+	677.03591	226.2
[M+H-H2O]+	621.07001	216.9
[M+HCOO]-	683.07095	215.1
[M+CH3COO]-	697.08660	215.0
[M+Na-2H]-	659.04742	197.1
[M]+	638.07220	220.1
[M]-	638.07330	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.08003

201.7

[M+Na]+

661.06197

222.6

[M-H]-

637.06547

220.1

[M+NH4]+

656.10657

219.8

[M+K]+

677.03591

226.2

[M+H-H2O]+

621.07001

216.9

[M+HCOO]-

683.07095

215.1

[M+CH3COO]-

697.08660

215.0

[M+Na-2H]-

659.04742

197.1

[M]+

638.07220

220.1

[M]-

638.07330

220.1

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

5,10,15,20-tetra-2-thienyl-porphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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