CID 21444

Thiocyanatoacetic acid propyl ester

Structural Information

Molecular Formula

SMILES

CCCOC(=O)CSC#N

InChI

InChI=1S/C6H9NO2S/c1-2-3-9-6(8)4-10-5-7/h2-4H2,1H3

InChIKey

CVNWOVUZADASQH-UHFFFAOYSA-N

Compound name

propyl 2-thiocyanatoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 159.0354 Da
Monoisotopic Mass: 1.7
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]+	160.04268	132.8
[M+Na]+	182.02462	142.1
[M-H]-	158.02812	134.5
[M+NH4]+	177.06922	152.5
[M+K]+	197.99856	141.9
[M+H-H2O]+	142.03266	121.6
[M+HCOO]-	204.03360	147.9
[M+CH3COO]-	218.04925	188.3
[M+Na-2H]-	180.01007	135.6
[M]+	159.03485	132.5
[M]-	159.03595	132.5

Literature stripe

literature stripe

Patent stripe

patents stripe