CID 743768

313260-44-5

Structural Information

Molecular Formula
C13H11NO3S
SMILES
CC1=C(C=C(C=C1)C(=O)O)NC(=O)C2=CC=CS2
InChI
InChI=1S/C13H11NO3S/c1-8-4-5-9(13(16)17)7-10(8)14-12(15)11-3-2-6-18-11/h2-7H,1H3,(H,14,15)(H,16,17)
InChIKey
DRUFFVMRPBNBPZ-UHFFFAOYSA-N
Compound name
4-methyl-3-(thiophene-2-carbonylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

261.04596 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.05324 158.0
[M+Na]+ 284.03518 168.3
[M+NH4]+ 279.07978 165.4
[M+K]+ 300.00912 163.2
[M-H]- 260.03868 160.7
[M+Na-2H]- 282.02063 163.7
[M]+ 261.04541 160.5
[M]- 261.04651 160.5
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

No patent data available for this compound.