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
9
Annotation Hits

5938
References

119422
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

literature stripe

Patent stripe

patents stripe