CID 4062670

Tert-butyl 3-isothiocyanatobenzoate

Structural Information

Molecular Formula

C₁₂H₁₃NO₂S

SMILES

CC(C)(C)OC(=O)C1=CC(=CC=C1)N=C=S

InChI

InChI=1S/C12H13NO2S/c1-12(2,3)15-11(14)9-5-4-6-10(7-9)13-8-16/h4-7H,1-3H3

InChIKey

WUMCWUULWWVQGT-UHFFFAOYSA-N

Compound name

tert-butyl 3-isothiocyanatobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 235.0667 Da
Monoisotopic Mass: 4.2
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]+	236.07398	154.7
[M+Na]+	258.05592	165.6
[M+NH4]+	253.10052	162.3
[M+K]+	274.02986	157.8
[M-H]-	234.05942	156.4
[M+Na-2H]-	256.04137	160.2
[M]+	235.06615	157.1
[M]-	235.06725	157.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe