CID 4219630

4,5-difluoro-2-nitrobenzoic acid

Structural Information

Molecular Formula
C7H3F2NO4
SMILES
C1=C(C(=CC(=C1F)F)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C7H3F2NO4/c8-4-1-3(7(11)12)6(10(13)14)2-5(4)9/h1-2H,(H,11,12)
InChIKey
HGGRAOYTQNFGGN-UHFFFAOYSA-N
Compound name
4,5-difluoro-2-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

273
Patents

203.00302 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.010296 131.8
[M+Na]+ 225.992238 141.2
[M-H]- 201.995744 132.6
[M+NH4]+ 221.036843 149.7
[M+K]+ 241.966178 135.2
[M+H-H2O]+ 186.000280 129.6
[M+HCOO]- 248.001221 154.3
[M+CH3COO]- 262.016871 176.5
[M+Na-2H]- 223.977686 137.4
[M]+ 203.00247142 128.4
[M]- 203.00356858 128.4
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