CID 18915920

3-fluoro-2-nitrobenzoic acid

Structural Information

Molecular Formula
C7H4FNO4
SMILES
C1=CC(=C(C(=C1)F)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C7H4FNO4/c8-5-3-1-2-4(7(10)11)6(5)9(12)13/h1-3H,(H,10,11)
InChIKey
DTGONJAUUOWYGB-UHFFFAOYSA-N
Compound name
3-fluoro-2-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

317
Patents

185.01244 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.019716 130.3
[M+Na]+ 208.001658 138.7
[M-H]- 184.005164 132.1
[M+NH4]+ 203.046263 148.6
[M+K]+ 223.975598 133.1
[M+H-H2O]+ 168.009700 128.8
[M+HCOO]- 230.010641 153.8
[M+CH3COO]- 244.026291 172.5
[M+Na-2H]- 205.987106 136.9
[M]+ 185.01189142 127.6
[M]- 185.01298858 127.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe