CID 708605

300827-54-7

Structural Information

Molecular Formula

C₁₁H₁₂N₂S

SMILES

CC1=CC(=CC=C1)CC2=CN=C(S2)N

InChI

InChI=1S/C11H12N2S/c1-8-3-2-4-9(5-8)6-10-7-13-11(12)14-10/h2-5,7H,6H2,1H3,(H2,12,13)

InChIKey

MGQBSRMDCGCJHR-UHFFFAOYSA-N

Compound name

5-[(3-methylphenyl)methyl]-1,3-thiazol-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 13
Patents: 204.07211 Da
Monoisotopic Mass: 2.9
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]+	205.07939	142.6
[M+Na]+	227.06133	152.3
[M-H]-	203.06483	148.6
[M+NH4]+	222.10593	162.7
[M+K]+	243.03527	147.8
[M+H-H2O]+	187.06937	135.9
[M+HCOO]-	249.07031	162.9
[M+CH3COO]-	263.08596	156.3
[M+Na-2H]-	225.04678	144.6
[M]+	204.07156	143.5
[M]-	204.07266	143.5

Literature stripe

literature stripe

Patent stripe

patents stripe