CID 16727902

Schembl13546620

Structural Information

Molecular Formula
C11H7N3O3S
SMILES
C1=CC(=CC=C1C(=O)O)NC2=C(C(=O)NS2)C#N
InChI
InChI=1S/C11H7N3O3S/c12-5-8-9(15)14-18-10(8)13-7-3-1-6(2-4-7)11(16)17/h1-4,13H,(H,14,15)(H,16,17)
InChIKey
RFPGXCMALBCHDI-UHFFFAOYSA-N
Compound name
4-[(4-cyano-3-oxo-1,2-thiazol-5-yl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

261.0208 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.02808 164.3
[M+Na]+ 284.01002 175.1
[M-H]- 260.01352 167.3
[M+NH4]+ 279.05462 178.5
[M+K]+ 299.98396 169.8
[M+H-H2O]+ 244.01806 150.9
[M+HCOO]- 306.01900 178.2
[M+CH3COO]- 320.03465 201.0
[M+Na-2H]- 281.99547 164.2
[M]+ 261.02025 159.4
[M]- 261.02135 159.4
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

patents stripe