CID 20243554

58511-02-7

Structural Information

Molecular Formula

C₇H₁₁NO₂S

SMILES

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

InChI

InChI=1S/C7H11NO2S/c1-7(2,3)10-6(9)4-8-5-11/h4H2,1-3H3

InChIKey

CCYGJGXVVDNERO-UHFFFAOYSA-N

Compound name

tert-butyl 2-isothiocyanatoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 173.05106 Da
Monoisotopic Mass: 2.7
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	144.5
[M-H]-	172.043784	139.1
[M+NH4]+	191.084883	158.4
[M+K]+	212.014218	143.6
[M+H-H2O]+	156.048320	132.0
[M+HCOO]-	218.049261	156.0
[M+CH3COO]-	232.064911	181.7
[M+Na-2H]-	194.025726	140.4
[M]+	173.05051142	141.2
[M]-	173.05160858	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe