CID 138985416

2279122-45-9

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)C#C)C

InChI

InChI=1S/C7H7NS/c1-4-7-8-5(2)6(3)9-7/h1H,2-3H3

InChIKey

WEPSKGPNYYRUAH-UHFFFAOYSA-N

Compound name

2-ethynyl-4,5-dimethyl-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 137.02992 Da
Monoisotopic Mass: 2.0
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]+	138.03720	128.0
[M+Na]+	160.01914	141.0
[M-H]-	136.02264	130.5
[M+NH4]+	155.06374	149.2
[M+K]+	175.99308	138.0
[M+H-H2O]+	120.02718	116.8
[M+HCOO]-	182.02812	142.0
[M+CH3COO]-	196.04377	181.7
[M+Na-2H]-	158.00459	129.4
[M]+	137.02937	125.4
[M]-	137.03047	125.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe