CID 63210416

4-fluoro-3-methyl-5-nitrobenzoic acid

Structural Information

Molecular Formula
C8H6FNO4
SMILES
CC1=CC(=CC(=C1F)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C8H6FNO4/c1-4-2-5(8(11)12)3-6(7(4)9)10(13)14/h2-3H,1H3,(H,11,12)
InChIKey
MMZHXWQVBIZYBV-UHFFFAOYSA-N
Compound name
4-fluoro-3-methyl-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

199.02809 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.03537 134.4
[M+Na]+ 222.01731 143.3
[M-H]- 198.02081 136.4
[M+NH4]+ 217.06191 152.5
[M+K]+ 237.99125 137.5
[M+H-H2O]+ 182.02535 133.0
[M+HCOO]- 244.02629 157.5
[M+CH3COO]- 258.04194 176.8
[M+Na-2H]- 220.00276 139.9
[M]+ 199.02754 132.5
[M]- 199.02864 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