CID 9722

2,2,2-trifluoroethyl n-phenylcarbamate

Structural Information

Molecular Formula
C9H8F3NO2
SMILES
C1=CC=C(C=C1)NC(=O)OCC(F)(F)F
InChI
InChI=1S/C9H8F3NO2/c10-9(11,12)6-15-8(14)13-7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)
InChIKey
DWYDJEHECXADHP-UHFFFAOYSA-N
Compound name
2,2,2-trifluoroethyl N-phenylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

42
Patents

219.05072 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.05800 141.9
[M+Na]+ 242.03994 149.2
[M-H]- 218.04344 141.6
[M+NH4]+ 237.08454 159.9
[M+K]+ 258.01388 147.3
[M+H-H2O]+ 202.04798 133.4
[M+HCOO]- 264.04892 162.5
[M+CH3COO]- 278.06457 186.7
[M+Na-2H]- 240.02539 148.1
[M]+ 219.05017 138.3
[M]- 219.05127 138.3
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