CID 7016574

21055-41-4

Structural Information

Molecular Formula

C₇H₁₁NO₂S

SMILES

CC(C)[C@@H](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/t6-/m0/s1

InChIKey

MFTMQIVHQZBFTC-LURJTMIESA-N

Compound name

methyl (2S)-2-isothiocyanato-3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
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]+	174.058336	137.0
[M+Na]+	196.040278	143.5
[M-H]-	172.043784	138.9
[M+NH4]+	191.084883	158.1
[M+K]+	212.014218	143.1
[M+H-H2O]+	156.048320	131.5
[M+HCOO]-	218.049261	155.4
[M+CH3COO]-	232.064911	183.9
[M+Na-2H]-	194.025726	137.4
[M]+	173.05051142	140.5
[M]-	173.05160858	140.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe