CID 67032936

Tert-butyl n-(4-cyano-3-fluorophenyl)carbamate

Structural Information

Molecular Formula
C12H13FN2O2
SMILES
CC(C)(C)OC(=O)NC1=CC(=C(C=C1)C#N)F
InChI
InChI=1S/C12H13FN2O2/c1-12(2,3)17-11(16)15-9-5-4-8(7-14)10(13)6-9/h4-6H,1-3H3,(H,15,16)
InChIKey
LJLDARYUKXEUPT-UHFFFAOYSA-N
Compound name
tert-butyl N-(4-cyano-3-fluorophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

236.0961 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.10338 154.7
[M+Na]+ 259.08532 164.1
[M-H]- 235.08882 157.0
[M+NH4]+ 254.12992 170.7
[M+K]+ 275.05926 161.8
[M+H-H2O]+ 219.09336 141.5
[M+HCOO]- 281.09430 172.8
[M+CH3COO]- 295.10995 204.8
[M+Na-2H]- 257.07077 158.3
[M]+ 236.09555 149.9
[M]- 236.09665 149.9
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