CID 123372

Ethyl 4-isothiocyanatobutyrate

Structural Information

Molecular Formula

C₇H₁₁NO₂S

SMILES

CCOC(=O)CCCN=C=S

InChI

InChI=1S/C7H11NO2S/c1-2-10-7(9)4-3-5-8-6-11/h2-5H2,1H3

InChIKey

FAGABVVHWPYGBK-UHFFFAOYSA-N

Compound name

ethyl 4-isothiocyanatobutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 10
References: 25
Patents: 173.05106 Da
Monoisotopic Mass: 2.1
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]+	174.05834	136.4
[M+Na]+	196.04028	143.4
[M-H]-	172.04378	138.1
[M+NH4]+	191.08488	157.6
[M+K]+	212.01422	142.1
[M+H-H2O]+	156.04832	130.7
[M+HCOO]-	218.04926	156.9
[M+CH3COO]-	232.06491	182.2
[M+Na-2H]-	194.02573	139.0
[M]+	173.05051	141.1
[M]-	173.05161	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe