CID 22714972

N-[(tert-butoxy)carbonyl]-3-isocyanoaniline

Structural Information

Molecular Formula
C12H14N2O2
SMILES
CC(C)(C)OC(=O)NC1=CC(=CC=C1)[N+]#[C-]
InChI
InChI=1S/C12H14N2O2/c1-12(2,3)16-11(15)14-10-7-5-6-9(8-10)13-4/h5-8H,1-3H3,(H,14,15)
InChIKey
LLLZYBNHWMEXLB-UHFFFAOYSA-N
Compound name
tert-butyl N-(3-isocyanophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

218.10553 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.11281 150.1
[M+Na]+ 241.09475 161.7
[M+NH4]+ 236.13935 154.3
[M+K]+ 257.06869 155.0
[M-H]- 217.09825 145.2
[M+Na-2H]- 239.08020 153.1
[M]+ 218.10498 149.5
[M]- 218.10608 149.5
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