CID 6447794

100587-37-9

Structural Information

Molecular Formula

C₁₄H₁₁NO₃S

SMILES

C1=CC=C(C(=C1)C(=O)O)NC(=O)/C=C/C2=CSC=C2

InChI

InChI=1S/C14H11NO3S/c16-13(6-5-10-7-8-19-9-10)15-12-4-2-1-3-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)/b6-5+

InChIKey

SPGSTAICAUIWFY-AATRIKPKSA-N

Compound name

2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 273.04596 Da
Monoisotopic Mass: 3.6
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]+	274.053236	162.3
[M+Na]+	296.035178	168.9
[M-H]-	272.038684	168.0
[M+NH4]+	291.079783	179.4
[M+K]+	312.009118	164.2
[M+H-H2O]+	256.043220	155.6
[M+HCOO]-	318.044161	181.0
[M+CH3COO]-	332.059811	193.2
[M+Na-2H]-	294.020626	162.1
[M]+	273.04541142	163.1
[M]-	273.04650858	163.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe