CID 140503

4-tert-butylphenyl isothiocyanate

Structural Information

Molecular Formula

C₁₁H₁₃NS

SMILES

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

InChI

InChI=1S/C11H13NS/c1-11(2,3)9-4-6-10(7-5-9)12-8-13/h4-7H,1-3H3

InChIKey

OCGNNCBNRBTUCG-UHFFFAOYSA-N

Compound name

1-tert-butyl-4-isothiocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 202
Patents: 191.07687 Da
Monoisotopic Mass: 5.2
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]+	192.084146	141.1
[M+Na]+	214.066088	149.6
[M-H]-	190.069594	146.6
[M+NH4]+	209.110693	162.2
[M+K]+	230.040028	146.2
[M+H-H2O]+	174.074130	135.3
[M+HCOO]-	236.075071	161.0
[M+CH3COO]-	250.090721	187.0
[M+Na-2H]-	212.051536	145.6
[M]+	191.07632142	143.3
[M]-	191.07741858	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe