CID 54585

Balsalazide

Structural Information

Molecular Formula
C17H15N3O6
SMILES
C1=CC(=CC=C1C(=O)NCCC(=O)O)N=NC2=CC(=C(C=C2)O)C(=O)O
InChI
InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)
InChIKey
IPOKCKJONYRRHP-UHFFFAOYSA-N
Compound name
5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

158
References

16707
Patents

357.0961 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.10338 178.5
[M+Na]+ 380.08532 182.8
[M-H]- 356.08882 184.0
[M+NH4]+ 375.12992 188.7
[M+K]+ 396.05926 181.1
[M+H-H2O]+ 340.09336 169.3
[M+HCOO]- 402.09430 202.2
[M+CH3COO]- 416.10995 219.3
[M+Na-2H]- 378.07077 180.4
[M]+ 357.09555 179.4
[M]- 357.09665 179.4
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