CID 14439306

124170-06-5

Structural Information

Molecular Formula
C7H3F4NO3
SMILES
C1=CC(=C(C=C1OC(F)(F)F)[N+](=O)[O-])F
InChI
InChI=1S/C7H3F4NO3/c8-5-2-1-4(15-7(9,10)11)3-6(5)12(13)14/h1-3H
InChIKey
XWFNBCCMBGKMFB-UHFFFAOYSA-N
Compound name
1-fluoro-2-nitro-4-(trifluoromethoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

225.0049 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.01218 135.5
[M+Na]+ 247.99412 145.2
[M-H]- 223.99762 134.9
[M+NH4]+ 243.03872 153.2
[M+K]+ 263.96806 139.2
[M+H-H2O]+ 208.00216 131.6
[M+HCOO]- 270.00310 156.4
[M+CH3COO]- 284.01875 181.7
[M+Na-2H]- 245.97957 143.2
[M]+ 225.00435 130.5
[M]- 225.00545 130.5
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