CID 4962363

Methyl 4-isothiocyanatobutanoate

Structural Information

Molecular Formula

SMILES

COC(=O)CCCN=C=S

InChI

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

InChIKey

RIAAMQLODIETQE-UHFFFAOYSA-N

Compound name

methyl 4-isothiocyanatobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 159.0354 Da
Monoisotopic Mass: 1.8
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	131.9
[M+Na]+	182.02462	139.3
[M-H]-	158.02812	133.9
[M+NH4]+	177.06922	153.7
[M+K]+	197.99856	138.3
[M+H-H2O]+	142.03266	126.4
[M+HCOO]-	204.03360	152.7
[M+CH3COO]-	218.04925	179.2
[M+Na-2H]-	180.01007	135.1
[M]+	159.03485	136.3
[M]-	159.03595	136.3

Literature stripe

literature stripe

Patent stripe

patents stripe