PubChemLite - Bcpda (C26H14Cl2N2O10S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C(=C1)Cl)S(=O)(=O)O)C2=CC(=NC3=C2C=CC4=C3N=C(C=C4C5=C(C(=CC=C5)Cl)S(=O)(=O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C26H14Cl2N2O10S2/c27-17-5-1-3-13(23(17)41(35,36)37)15-9-19(25(31)32)29-21-11(15)7-8-12-16(10-20(26(33)34)30-22(12)21)14-4-2-6-18(28)24(14)42(38,39)40/h1-10H,(H,31,32)(H,33,34)(H,35,36,37)(H,38,39,40)

InChIKey

VEJHUGGPLQWGPR-UHFFFAOYSA-N

Compound name

4,7-bis(3-chloro-2-sulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid

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]+	648.95398	224.0
[M+Na]+	670.93592	231.9
[M-H]-	646.93942	228.6
[M+NH4]+	665.98052	223.0
[M+K]+	686.90986	228.3
[M+H-H2O]+	630.94396	218.2
[M+HCOO]-	692.94490	216.9
[M+CH3COO]-	706.96055	252.8
[M+Na-2H]-	668.92137	231.3
[M]+	647.94615	235.5
[M]-	647.94725	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

648.95398

224.0

[M+Na]+

670.93592

231.9

[M-H]-

646.93942

228.6

[M+NH4]+

665.98052

223.0

[M+K]+

686.90986

228.3

[M+H-H2O]+

630.94396

218.2

[M+HCOO]-

692.94490

216.9

[M+CH3COO]-

706.96055

252.8

[M+Na-2H]-

668.92137

231.3

[M]+

647.94615

235.5

[M]-

647.94725

235.5

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

Bcpda

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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