CID 2737031

3,4-difluoro-5-nitrobenzotrifluoride

Structural Information

Molecular Formula
C7H2F5NO2
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])F)F)C(F)(F)F
InChI
InChI=1S/C7H2F5NO2/c8-4-1-3(7(10,11)12)2-5(6(4)9)13(14)15/h1-2H
InChIKey
OADFVSQNTMBILE-UHFFFAOYSA-N
Compound name
1,2-difluoro-3-nitro-5-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

227.00056 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.00784 134.3
[M+Na]+ 249.98978 145.0
[M-H]- 225.99328 132.6
[M+NH4]+ 245.03438 152.1
[M+K]+ 265.96372 138.2
[M+H-H2O]+ 209.99782 129.9
[M+HCOO]- 271.99876 153.9
[M+CH3COO]- 286.01441 183.7
[M+Na-2H]- 247.97523 140.6
[M]+ 227.00001 127.0
[M]- 227.00111 127.0
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