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 157.8
[M+Na]+ 284.03518 165.3
[M-H]- 260.03868 164.0
[M+NH4]+ 279.07978 175.8
[M+K]+ 300.00912 161.5
[M+H-H2O]+ 244.04322 151.5
[M+HCOO]- 306.04416 176.6
[M+CH3COO]- 320.05981 192.9
[M+Na-2H]- 282.02063 157.5
[M]+ 261.04541 159.5
[M]- 261.04651 159.5
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.