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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	262.053236	157.8
[M+Na]+	284.035178	165.3
[M-H]-	260.038684	164.0
[M+NH4]+	279.079783	175.8
[M+K]+	300.009118	161.5
[M+H-H2O]+	244.043220	151.5
[M+HCOO]-	306.044161	176.6
[M+CH3COO]-	320.059811	192.9
[M+Na-2H]-	282.020626	157.5
[M]+	261.04541142	159.5
[M]-	261.04650858	159.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.