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]+ 262.053236 158.5
[M+Na]+ 284.035178 165.3
[M-H]- 260.038684 165.9
[M+NH4]+ 279.079783 176.8
[M+K]+ 300.009118 163.0
[M+H-H2O]+ 244.043220 151.9
[M+HCOO]- 306.044161 177.8
[M+CH3COO]- 320.059811 195.0
[M+Na-2H]- 282.020626 158.2
[M]+ 261.04541142 161.1
[M]- 261.04650858 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.