CID 5339

Sulfasalazine

Structural Information

Molecular Formula
C18H14N4O5S
SMILES
C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O
InChI
InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)
InChIKey
NCEXYHBECQHGNR-UHFFFAOYSA-N
Compound name
2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

5949
References

114505
Patents

398.06848 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.07576 188.1
[M+Na]+ 421.05770 194.4
[M-H]- 397.06120 196.7
[M+NH4]+ 416.10230 196.2
[M+K]+ 437.03164 189.7
[M+H-H2O]+ 381.06574 177.7
[M+HCOO]- 443.06668 207.9
[M+CH3COO]- 457.08233 223.8
[M+Na-2H]- 419.04315 194.5
[M]+ 398.06793 190.4
[M]- 398.06903 190.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.