CID 146081154

2228637-95-2

Structural Information

Molecular Formula
C14H18ClF3N2O2
SMILES
CC(C)(C)OC(=O)NC(CN)C1=CC(=C(C=C1)Cl)C(F)(F)F
InChI
InChI=1S/C14H18ClF3N2O2/c1-13(2,3)22-12(21)20-11(7-19)8-4-5-10(15)9(6-8)14(16,17)18/h4-6,11H,7,19H2,1-3H3,(H,20,21)
InChIKey
HFAWZYCGPJLSJW-UHFFFAOYSA-N
Compound name
tert-butyl N-[2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.1009 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.10818 173.8
[M+Na]+ 361.09012 181.0
[M-H]- 337.09362 173.2
[M+NH4]+ 356.13472 188.0
[M+K]+ 377.06406 176.8
[M+H-H2O]+ 321.09816 166.1
[M+HCOO]- 383.09910 186.1
[M+CH3COO]- 397.11475 212.9
[M+Na-2H]- 359.07557 174.7
[M]+ 338.10035 172.0
[M]- 338.10145 172.0
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.