CID 441135

4-carboxy-4'-sulfoazobenzene

Structural Information

Molecular Formula
C13H10N2O5S
SMILES
C1=CC(=CC=C1C(=O)O)N=NC2=CC=C(C=C2)S(=O)(=O)O
InChI
InChI=1S/C13H10N2O5S/c16-13(17)9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)21(18,19)20/h1-8H,(H,16,17)(H,18,19,20)
InChIKey
IDPOSZGKQSRDFE-UHFFFAOYSA-N
Compound name
4-[(4-sulfophenyl)diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

306.03104 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.03832 164.3
[M+Na]+ 329.02026 171.8
[M-H]- 305.02376 171.5
[M+NH4]+ 324.06486 178.4
[M+K]+ 344.99420 168.5
[M+H-H2O]+ 289.02830 156.4
[M+HCOO]- 351.02924 184.8
[M+CH3COO]- 365.04489 203.2
[M+Na-2H]- 327.00571 169.8
[M]+ 306.03049 167.5
[M]- 306.03159 167.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe