CID 71695386

N-{[4-(aminomethyl)-1,3-thiazol-2-yl]methyl}benzamide

Structural Information

Molecular Formula

C₁₂H₁₃N₃OS

SMILES

C1=CC=C(C=C1)C(=O)NCC2=NC(=CS2)CN

InChI

InChI=1S/C12H13N3OS/c13-6-10-8-17-11(15-10)7-14-12(16)9-4-2-1-3-5-9/h1-5,8H,6-7,13H2,(H,14,16)

InChIKey

GNNNUYNKBXYROZ-UHFFFAOYSA-N

Compound name

N-[[4-(aminomethyl)-1,3-thiazol-2-yl]methyl]benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 247.07793 Da
Monoisotopic Mass: 0.7
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]+	248.085206	153.7
[M+Na]+	270.067148	160.9
[M-H]-	246.070654	159.0
[M+NH4]+	265.111753	171.1
[M+K]+	286.041088	156.5
[M+H-H2O]+	230.075190	146.0
[M+HCOO]-	292.076131	174.0
[M+CH3COO]-	306.091781	194.0
[M+Na-2H]-	268.052596	155.6
[M]+	247.07738142	153.8
[M]-	247.07847858	153.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.