CID 47002177

2,2,2-trifluoroethyl n-(2-chloro-4-nitrophenyl)carbamate

Structural Information

Molecular Formula
C9H6ClF3N2O4
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)OCC(F)(F)F
InChI
InChI=1S/C9H6ClF3N2O4/c10-6-3-5(15(17)18)1-2-7(6)14-8(16)19-4-9(11,12)13/h1-3H,4H2,(H,14,16)
InChIKey
OYRSBPWZLVBSIW-UHFFFAOYSA-N
Compound name
2,2,2-trifluoroethyl N-(2-chloro-4-nitrophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.99683 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.00411 153.4
[M+Na]+ 320.98605 161.5
[M-H]- 296.98955 153.4
[M+NH4]+ 316.03065 168.5
[M+K]+ 336.95999 154.2
[M+H-H2O]+ 280.99409 150.6
[M+HCOO]- 342.99503 170.6
[M+CH3COO]- 357.01068 193.7
[M+Na-2H]- 318.97150 159.6
[M]+ 297.99628 151.6
[M]- 297.99738 151.6
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.