CID 20113280

1016496-54-0

Structural Information

Molecular Formula
C13H12N2O4S
SMILES
CC1=CC(=C(C=C1)O)C(=O)NC2=NC(=CS2)CC(=O)O
InChI
InChI=1S/C13H12N2O4S/c1-7-2-3-10(16)9(4-7)12(19)15-13-14-8(6-20-13)5-11(17)18/h2-4,6,16H,5H2,1H3,(H,17,18)(H,14,15,19)
InChIKey
KTOGAUDYZFTWHN-UHFFFAOYSA-N
Compound name
2-[2-[(2-hydroxy-5-methylbenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.0518 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.05908 164.1
[M+Na]+ 315.04102 171.7
[M-H]- 291.04452 167.8
[M+NH4]+ 310.08562 178.9
[M+K]+ 331.01496 167.6
[M+H-H2O]+ 275.04906 157.3
[M+HCOO]- 337.05000 180.3
[M+CH3COO]- 351.06565 196.7
[M+Na-2H]- 313.02647 163.0
[M]+ 292.05125 166.2
[M]- 292.05235 166.2
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.