CID 47002578

Tert-butyl n-[3-(chloromethyl)-5-(trifluoromethyl)phenyl]carbamate

Structural Information

Molecular Formula
C13H15ClF3NO2
SMILES
CC(C)(C)OC(=O)NC1=CC(=CC(=C1)C(F)(F)F)CCl
InChI
InChI=1S/C13H15ClF3NO2/c1-12(2,3)20-11(19)18-10-5-8(7-14)4-9(6-10)13(15,16)17/h4-6H,7H2,1-3H3,(H,18,19)
InChIKey
YXCWIXZTHGEEJV-UHFFFAOYSA-N
Compound name
tert-butyl N-[3-(chloromethyl)-5-(trifluoromethyl)phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

309.07434 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.08162 164.8
[M+Na]+ 332.06356 173.6
[M-H]- 308.06706 165.0
[M+NH4]+ 327.10816 180.9
[M+K]+ 348.03750 169.3
[M+H-H2O]+ 292.07160 157.5
[M+HCOO]- 354.07254 178.0
[M+CH3COO]- 368.08819 204.6
[M+Na-2H]- 330.04901 168.1
[M]+ 309.07379 165.0
[M]- 309.07489 165.0
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

patents stripe