CID 688613

N-boc-4-isothiocyanatoaniline

Structural Information

Molecular Formula
C12H14N2O2S
SMILES
CC(C)(C)OC(=O)NC1=CC=C(C=C1)N=C=S
InChI
InChI=1S/C12H14N2O2S/c1-12(2,3)16-11(15)14-10-6-4-9(5-7-10)13-8-17/h4-7H,1-3H3,(H,14,15)
InChIKey
KMOFDGFIFPIQCT-UHFFFAOYSA-N
Compound name
tert-butyl N-(4-isothiocyanatophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

250.0776 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.08488 156.9
[M+Na]+ 273.06682 163.7
[M-H]- 249.07032 162.0
[M+NH4]+ 268.11142 174.9
[M+K]+ 289.04076 160.8
[M+H-H2O]+ 233.07486 150.0
[M+HCOO]- 295.07580 177.0
[M+CH3COO]- 309.09145 197.5
[M+Na-2H]- 271.05227 160.5
[M]+ 250.07705 159.9
[M]- 250.07815 159.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe