CID 7018049

3-fluoro-4-nitro-o-xylene

Structural Information

Molecular Formula
C8H8FNO2
SMILES
CC1=C(C(=C(C=C1)[N+](=O)[O-])F)C
InChI
InChI=1S/C8H8FNO2/c1-5-3-4-7(10(11)12)8(9)6(5)2/h3-4H,1-2H3
InChIKey
FBALYFOBRZLOET-UHFFFAOYSA-N
Compound name
3-fluoro-1,2-dimethyl-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

169.05391 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.061186 129.5
[M+Na]+ 192.043128 139.2
[M-H]- 168.046634 133.0
[M+NH4]+ 187.087733 150.0
[M+K]+ 208.017068 133.5
[M+H-H2O]+ 152.051170 128.3
[M+HCOO]- 214.052111 154.7
[M+CH3COO]- 228.067761 175.7
[M+Na-2H]- 190.028576 136.5
[M]+ 169.05336142 128.2
[M]- 169.05445858 128.2
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