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]+ 233.12847 162.6
[M+Na]+ 255.11041 170.3
[M-H]- 231.11391 164.4
[M+NH4]+ 250.15501 177.7
[M+K]+ 271.08435 162.8
[M+H-H2O]+ 215.11845 154.6
[M+HCOO]- 277.11939 180.4
[M+CH3COO]- 291.13504 194.7
[M+Na-2H]- 253.09586 167.7
[M]+ 232.12064 155.4
[M]- 232.12174 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.