CID 2737127

4-fluoro-3,5-dinitrobenzotrifluoride

Structural Information

Molecular Formula
C7H2F4N2O4
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])F)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C7H2F4N2O4/c8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17/h1-2H
InChIKey
NVHWZCIXUHFQGS-UHFFFAOYSA-N
Compound name
2-fluoro-1,3-dinitro-5-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

253.99507 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.00235 141.2
[M+Na]+ 276.98429 150.1
[M-H]- 252.98779 140.8
[M+NH4]+ 272.02889 156.5
[M+K]+ 292.95823 139.9
[M+H-H2O]+ 236.99233 141.7
[M+HCOO]- 298.99327 162.3
[M+CH3COO]- 313.00892 183.2
[M+Na-2H]- 274.96974 149.6
[M]+ 253.99452 133.9
[M]- 253.99562 133.9
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