CID 801076

59142-20-0

Structural Information

Molecular Formula

C₈H₈N₂O₂S

SMILES

CCOC(=O)C1=CSC(=N1)CC#N

InChI

InChI=1S/C8H8N2O2S/c1-2-12-8(11)6-5-13-7(10-6)3-4-9/h5H,2-3H2,1H3

InChIKey

JNTAHYMCNUOHBN-UHFFFAOYSA-N

Compound name

ethyl 2-(cyanomethyl)-1,3-thiazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 196.03065 Da
Monoisotopic Mass: 1.2
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]+	197.037926	143.5
[M+Na]+	219.019868	154.3
[M-H]-	195.023374	146.3
[M+NH4]+	214.064473	162.0
[M+K]+	234.993808	152.5
[M+H-H2O]+	179.027910	130.6
[M+HCOO]-	241.028851	158.8
[M+CH3COO]-	255.044501	192.8
[M+Na-2H]-	217.005316	144.6
[M]+	196.03010142	142.8
[M]-	196.03119858	142.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe