CID 21894728

2-fluoro-4-methyl-5-nitrobenzoic acid

Structural Information

Molecular Formula
C8H6FNO4
SMILES
CC1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)F
InChI
InChI=1S/C8H6FNO4/c1-4-2-6(9)5(8(11)12)3-7(4)10(13)14/h2-3H,1H3,(H,11,12)
InChIKey
UBAWHHHAAFFKGE-UHFFFAOYSA-N
Compound name
2-fluoro-4-methyl-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

123
Patents

199.02809 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.035366 134.4
[M+Na]+ 222.017308 143.3
[M-H]- 198.020814 136.4
[M+NH4]+ 217.061913 152.5
[M+K]+ 237.991248 137.5
[M+H-H2O]+ 182.025350 133.0
[M+HCOO]- 244.026291 157.5
[M+CH3COO]- 258.041941 176.8
[M+Na-2H]- 220.002756 139.9
[M]+ 199.02754142 132.5
[M]- 199.02863858 132.5
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