CID 559293

Ethyl 3-isothiocyanatobutanoate

Structural Information

Molecular Formula

C₇H₁₁NO₂S

SMILES

CCOC(=O)CC(C)N=C=S

InChI

InChI=1S/C7H11NO2S/c1-3-10-7(9)4-6(2)8-5-11/h6H,3-4H2,1-2H3

InChIKey

BJPWLYQGLIRJLZ-UHFFFAOYSA-N

Compound name

ethyl 3-isothiocyanatobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 173.05106 Da
Monoisotopic Mass: 2.2
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]+	174.05834	136.9
[M+Na]+	196.04028	143.6
[M-H]-	172.04378	138.7
[M+NH4]+	191.08488	158.0
[M+K]+	212.01422	142.8
[M+H-H2O]+	156.04832	131.2
[M+HCOO]-	218.04926	156.3
[M+CH3COO]-	232.06491	183.0
[M+Na-2H]-	194.02573	138.4
[M]+	173.05051	141.0
[M]-	173.05161	141.0

Literature stripe

literature stripe

Patent stripe

patents stripe