CID 121283885

1904636-06-1

Structural Information

Molecular Formula
C8H2ClF4NO3
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])F)Cl)C(=O)C(F)(F)F
InChI
InChI=1S/C8H2ClF4NO3/c9-4-1-3(7(15)8(11,12)13)2-5(6(4)10)14(16)17/h1-2H
InChIKey
ZINPLQVBOTZTCR-UHFFFAOYSA-N
Compound name
1-(3-chloro-4-fluoro-5-nitrophenyl)-2,2,2-trifluoroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

270.96594 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.97322 142.9
[M+Na]+ 293.95516 153.5
[M-H]- 269.95866 142.2
[M+NH4]+ 288.99976 159.7
[M+K]+ 309.92910 145.5
[M+H-H2O]+ 253.96320 140.3
[M+HCOO]- 315.96414 158.3
[M+CH3COO]- 329.97979 189.3
[M+Na-2H]- 291.94061 147.9
[M]+ 270.96539 139.6
[M]- 270.96649 139.6
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

patents stripe