CID 12047797

N-[(tert-butoxy)carbonyl]-4-isocyanoaniline

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

218.10553 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.112806 158.4
[M+Na]+ 241.094748 166.6
[M-H]- 217.098254 160.4
[M+NH4]+ 236.139353 174.0
[M+K]+ 257.068688 159.3
[M+H-H2O]+ 201.102790 150.6
[M+HCOO]- 263.103731 176.5
[M+CH3COO]- 277.119381 192.0
[M+Na-2H]- 239.080196 164.1
[M]+ 218.10498142 150.9
[M]- 218.10607858 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