CID 11230439

Tert-butyl n-[cyano(4-fluorophenyl)methyl]carbamate

Structural Information

Molecular Formula
C13H15FN2O2
SMILES
CC(C)(C)OC(=O)NC(C#N)C1=CC=C(C=C1)F
InChI
InChI=1S/C13H15FN2O2/c1-13(2,3)18-12(17)16-11(8-15)9-4-6-10(14)7-5-9/h4-7,11H,1-3H3,(H,16,17)
InChIKey
KQBSNWWWJORUED-UHFFFAOYSA-N
Compound name
tert-butyl N-[cyano-(4-fluorophenyl)methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

250.11176 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.11904 160.1
[M+Na]+ 273.10098 168.0
[M-H]- 249.10448 161.9
[M+NH4]+ 268.14558 175.2
[M+K]+ 289.07492 165.9
[M+H-H2O]+ 233.10902 146.5
[M+HCOO]- 295.10996 177.0
[M+CH3COO]- 309.12561 207.2
[M+Na-2H]- 271.08643 162.7
[M]+ 250.11121 154.7
[M]- 250.11231 154.7
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