CID 57927893

1192762-30-3

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C6H9NO2S/c1-6(2,7-4-10)5(8)9-3/h1-3H3

InChIKey

QTCZITWESAQFGZ-UHFFFAOYSA-N

Compound name

methyl 2-isothiocyanato-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 159.0354 Da
Monoisotopic Mass: 2.3
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]+	160.042676	132.3
[M+Na]+	182.024618	140.1
[M-H]-	158.028124	134.5
[M+NH4]+	177.069223	154.1
[M+K]+	197.998558	139.4
[M+H-H2O]+	142.032660	127.4
[M+HCOO]-	204.033601	151.6
[M+CH3COO]-	218.049251	179.4
[M+Na-2H]-	180.010066	136.2
[M]+	159.03485142	136.2
[M]-	159.03594858	136.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe