CID 210824

21709-39-7

Structural Information

Molecular Formula

C₁₂H₁₃N₃OS

SMILES

CC1=C(SC(=N1)N)C(=O)NCC2=CC=CC=C2

InChI

InChI=1S/C12H13N3OS/c1-8-10(17-12(13)15-8)11(16)14-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,13,15)(H,14,16)

InChIKey

CZIFOKIOABZOAY-UHFFFAOYSA-N

Compound name

2-amino-N-benzyl-4-methyl-1,3-thiazole-5-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 247.07793 Da
Monoisotopic Mass: 2.1
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	154.2
[M+Na]+	270.067148	162.2
[M-H]-	246.070654	159.9
[M+NH4]+	265.111753	171.9
[M+K]+	286.041088	157.8
[M+H-H2O]+	230.075190	146.7
[M+HCOO]-	292.076131	174.4
[M+CH3COO]-	306.091781	195.1
[M+Na-2H]-	268.052596	155.3
[M]+	247.07738142	154.6
[M]-	247.07847858	154.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe