PubChemLite - 150202-11-2 (C25H21N5O8S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1N=NC2=CC=C(C=C2)C(=O)O)OC)N=NC3=C(C=C4C=CC(=CC4=C3O)N)S(=O)(=O)O

InChI

InChI=1S/C25H21N5O8S/c1-37-20-12-19(21(38-2)11-18(20)28-27-16-7-4-13(5-8-16)25(32)33)29-30-23-22(39(34,35)36)9-14-3-6-15(26)10-17(14)24(23)31/h3-12,31H,26H2,1-2H3,(H,32,33)(H,34,35,36)

InChIKey

CXKMUIVDCMCZIN-UHFFFAOYSA-N

Compound name

4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzoic 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]+	552.11838	224.1
[M+Na]+	574.10032	229.4
[M-H]-	550.10382	235.4
[M+NH4]+	569.14492	228.1
[M+K]+	590.07426	228.0
[M+H-H2O]+	534.10836	212.2
[M+HCOO]-	596.10930	244.8
[M+CH3COO]-	610.12495	264.9
[M+Na-2H]-	572.08577	229.9
[M]+	551.11055	231.6
[M]-	551.11165	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.11838

224.1

[M+Na]+

574.10032

229.4

[M-H]-

550.10382

235.4

[M+NH4]+

569.14492

228.1

[M+K]+

590.07426

228.0

[M+H-H2O]+

534.10836

212.2

[M+HCOO]-

596.10930

244.8

[M+CH3COO]-

610.12495

264.9

[M+Na-2H]-

572.08577

229.9

[M]+

551.11055

231.6

[M]-

551.11165

231.6

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

150202-11-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe