CID 72003

Ipsalazide

Structural Information

Molecular Formula
C16H13N3O6
SMILES
C1=CC(=CC=C1C(=O)NCC(=O)O)N=NC2=CC(=C(C=C2)O)C(=O)O
InChI
InChI=1S/C16H13N3O6/c20-13-6-5-11(7-12(13)16(24)25)19-18-10-3-1-9(2-4-10)15(23)17-8-14(21)22/h1-7,20H,8H2,(H,17,23)(H,21,22)(H,24,25)
InChIKey
CQSRTOJJBONKMC-UHFFFAOYSA-N
Compound name
5-[[4-(carboxymethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

219
Patents

343.08044 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.08772 174.0
[M+Na]+ 366.06966 178.8
[M-H]- 342.07316 179.7
[M+NH4]+ 361.11426 184.9
[M+K]+ 382.04360 177.3
[M+H-H2O]+ 326.07770 165.0
[M+HCOO]- 388.07864 198.1
[M+CH3COO]- 402.09429 216.3
[M+Na-2H]- 364.05511 176.5
[M]+ 343.07989 174.6
[M]- 343.08099 174.6
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