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

29
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 158.4
[M+Na]+ 241.09475 166.6
[M-H]- 217.09825 160.4
[M+NH4]+ 236.13935 174.0
[M+K]+ 257.06869 159.3
[M+H-H2O]+ 201.10279 150.6
[M+HCOO]- 263.10373 176.5
[M+CH3COO]- 277.11938 192.0
[M+Na-2H]- 239.08020 164.1
[M]+ 218.10498 150.9
[M]- 218.10608 150.9
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