CID 145513

Methyl 2-isothiocyanato-3-methylbutanoate

Structural Information

Molecular Formula

C₇H₁₁NO₂S

SMILES

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

InChI

InChI=1S/C7H11NO2S/c1-5(2)6(8-4-11)7(9)10-3/h5-6H,1-3H3

InChIKey

MFTMQIVHQZBFTC-UHFFFAOYSA-N

Compound name

methyl 2-isothiocyanato-3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 173.05106 Da
Monoisotopic Mass: 3.1
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	139.6
[M+Na]+	196.04028	147.6
[M+NH4]+	191.08488	146.6
[M+K]+	212.01422	141.7
[M-H]-	172.04378	138.7
[M+Na-2H]-	194.02573	141.4
[M]+	173.05051	140.5
[M]-	173.05161	140.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe