CID 964859

3-carboxy-n-(2-thenylidene)aniline

Structural Information

Molecular Formula

C₁₂H₉NO₂S

SMILES

C1=CC(=CC(=C1)N=CC2=CC=CS2)C(=O)O

InChI

InChI=1S/C12H9NO2S/c14-12(15)9-3-1-4-10(7-9)13-8-11-5-2-6-16-11/h1-8H,(H,14,15)

InChIKey

IJPHFFKXZSGFAS-UHFFFAOYSA-N

Compound name

3-(thiophen-2-ylmethylideneamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 231.0354 Da
Monoisotopic Mass: 2.8
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]+	232.042676	150.0
[M+Na]+	254.024618	158.2
[M-H]-	230.028124	157.4
[M+NH4]+	249.069223	169.8
[M+K]+	269.998558	154.3
[M+H-H2O]+	214.032660	143.4
[M+HCOO]-	276.033601	171.5
[M+CH3COO]-	290.049251	188.2
[M+Na-2H]-	252.010066	152.1
[M]+	231.03485142	152.0
[M]-	231.03594858	152.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.