CID 2797822

218158-03-3

Structural Information

Molecular Formula

C₁₂H₁₂N₂OS

SMILES

C1=CC=C(C(=C1)C(=O)NCC2=CC=CS2)N

InChI

InChI=1S/C12H12N2OS/c13-11-6-2-1-5-10(11)12(15)14-8-9-4-3-7-16-9/h1-7H,8,13H2,(H,14,15)

InChIKey

CDOLIILWKFPIOS-UHFFFAOYSA-N

Compound name

2-amino-N-(thiophen-2-ylmethyl)benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 232.06703 Da
Monoisotopic Mass: 2.3
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]+	233.074306	150.4
[M+Na]+	255.056248	157.6
[M-H]-	231.059754	157.1
[M+NH4]+	250.100853	169.7
[M+K]+	271.030188	153.3
[M+H-H2O]+	215.064290	143.5
[M+HCOO]-	277.065231	171.9
[M+CH3COO]-	291.080881	191.3
[M+Na-2H]-	253.041696	152.2
[M]+	232.06648142	150.0
[M]-	232.06757858	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe