CID 750789

2-(n-methylthiophene-2-amido)benzoic acid

Structural Information

Molecular Formula
C13H11NO3S
SMILES
CN(C1=CC=CC=C1C(=O)O)C(=O)C2=CC=CS2
InChI
InChI=1S/C13H11NO3S/c1-14(12(15)11-7-4-8-18-11)10-6-3-2-5-9(10)13(16)17/h2-8H,1H3,(H,16,17)
InChIKey
SAPHZHILWQDBSB-UHFFFAOYSA-N
Compound name
2-[methyl(thiophene-2-carbonyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

261.04596 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.05324 158.5
[M+Na]+ 284.03518 165.3
[M-H]- 260.03868 165.9
[M+NH4]+ 279.07978 176.8
[M+K]+ 300.00912 163.0
[M+H-H2O]+ 244.04322 151.9
[M+HCOO]- 306.04416 177.8
[M+CH3COO]- 320.05981 195.0
[M+Na-2H]- 282.02063 158.2
[M]+ 261.04541 161.1
[M]- 261.04651 161.1
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.