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

37
Patents

227.00056 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.007836 134.3
[M+Na]+ 249.989778 145.0
[M-H]- 225.993284 132.6
[M+NH4]+ 245.034383 152.1
[M+K]+ 265.963718 138.2
[M+H-H2O]+ 209.997820 129.9
[M+HCOO]- 271.998761 153.9
[M+CH3COO]- 286.014411 183.7
[M+Na-2H]- 247.975226 140.6
[M]+ 227.00001142 127.0
[M]- 227.00110858 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