CID 391252

Nsc690149

Structural Information

Molecular Formula
C12H10N2O3S2
SMILES
CC(=O)NC1=NC=C(S1)SC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C12H10N2O3S2/c1-7(15)14-12-13-6-10(19-12)18-9-5-3-2-4-8(9)11(16)17/h2-6H,1H3,(H,16,17)(H,13,14,15)
InChIKey
XHKVAKSCPSYRGB-UHFFFAOYSA-N
Compound name
2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.01328 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.02056 163.0
[M+Na]+ 317.00250 171.0
[M-H]- 293.00600 167.5
[M+NH4]+ 312.04710 178.5
[M+K]+ 332.97644 165.8
[M+H-H2O]+ 277.01054 156.4
[M+HCOO]- 339.01148 175.2
[M+CH3COO]- 353.02713 197.1
[M+Na-2H]- 314.98795 161.9
[M]+ 294.01273 165.8
[M]- 294.01383 165.8
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.