CID 61192

656-53-1

Structural Information

Molecular Formula

C₈H₁₁NO₂S

SMILES

CC1=C(SC=N1)CCOC(=O)C

InChI

InChI=1S/C8H11NO2S/c1-6-8(12-5-9-6)3-4-11-7(2)10/h5H,3-4H2,1-2H3

InChIKey

CRTCWNPLKVVXIX-UHFFFAOYSA-N

Compound name

2-(4-methyl-1,3-thiazol-5-yl)ethyl acetate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 246
Patents: 185.05106 Da
Monoisotopic Mass: 1.4
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]+	186.05834	138.7
[M+Na]+	208.04028	147.8
[M-H]-	184.04378	141.7
[M+NH4]+	203.08488	160.0
[M+K]+	224.01422	146.4
[M+H-H2O]+	168.04832	132.9
[M+HCOO]-	230.04926	157.5
[M+CH3COO]-	244.06491	179.3
[M+Na-2H]-	206.02573	139.8
[M]+	185.05051	143.7
[M]-	185.05161	143.7

Literature stripe

literature stripe

Patent stripe

patents stripe