CID 2759047

3-fluoro-5-nitrobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

307
Patents

185.01244 Da
Monoisotopic Mass

1.8
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

No literature data available for this compound.

Patent stripe

patents stripe