CID 71418867

1-({[(tert-butoxy)carbonyl]amino}methyl)-4-isocyanobenzene

Structural Information

Molecular Formula
C13H16N2O2
SMILES
CC(C)(C)OC(=O)NCC1=CC=C(C=C1)[N+]#[C-]
InChI
InChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-9-10-5-7-11(14-4)8-6-10/h5-8H,9H2,1-3H3,(H,15,16)
InChIKey
YPYIUTHYXYMDSW-UHFFFAOYSA-N
Compound name
tert-butyl N-[(4-isocyanophenyl)methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.12119 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.128466 162.6
[M+Na]+ 255.110408 170.3
[M-H]- 231.113914 164.4
[M+NH4]+ 250.155013 177.7
[M+K]+ 271.084348 162.8
[M+H-H2O]+ 215.118450 154.6
[M+HCOO]- 277.119391 180.4
[M+CH3COO]- 291.135041 194.7
[M+Na-2H]- 253.095856 167.7
[M]+ 232.12064142 155.4
[M]- 232.12173858 155.4
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

No patent data available for this compound.