CID 10799583

4-boc-aminomethyl-benzonitrile

Structural Information

Molecular Formula
C13H16N2O2
SMILES
CC(C)(C)OC(=O)NCC1=CC=C(C=C1)C#N
InChI
InChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-9-11-6-4-10(8-14)5-7-11/h4-7H,9H2,1-3H3,(H,15,16)
InChIKey
NCGBJBDHEYDWEC-UHFFFAOYSA-N
Compound name
tert-butyl N-[(4-cyanophenyl)methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

142
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 158.3
[M+Na]+ 255.11041 166.6
[M-H]- 231.11391 161.5
[M+NH4]+ 250.15501 174.3
[M+K]+ 271.08435 164.3
[M+H-H2O]+ 215.11845 145.7
[M+HCOO]- 277.11939 177.1
[M+CH3COO]- 291.13504 204.0
[M+Na-2H]- 253.09586 162.5
[M]+ 232.12064 154.6
[M]- 232.12174 154.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe