CID 88916

Metsulfovax

Structural Information

Molecular Formula

C₁₂H₁₂N₂OS

SMILES

CC1=C(SC(=N1)C)C(=O)NC2=CC=CC=C2

InChI

InChI=1S/C12H12N2OS/c1-8-11(16-9(2)13-8)12(15)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,14,15)

InChIKey

UDSJPFPDKCMYBD-UHFFFAOYSA-N

Compound name

2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 8
References: 11847
Patents: 232.06703 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]+	233.074306	150.6
[M+Na]+	255.056248	159.6
[M-H]-	231.059754	157.0
[M+NH4]+	250.100853	169.6
[M+K]+	271.030188	155.7
[M+H-H2O]+	215.064290	143.6
[M+HCOO]-	277.065231	170.5
[M+CH3COO]-	291.080881	190.7
[M+Na-2H]-	253.041696	152.0
[M]+	232.06648142	152.8
[M]-	232.06757858	152.8

Literature stripe

literature stripe

Patent stripe

patents stripe