CID 302629

2,6-difluoro-3-nitrobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

411
Patents

203.00302 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.01030 131.8
[M+Na]+ 225.99224 141.2
[M-H]- 201.99574 132.6
[M+NH4]+ 221.03684 149.7
[M+K]+ 241.96618 135.2
[M+H-H2O]+ 186.00028 129.6
[M+HCOO]- 248.00122 154.3
[M+CH3COO]- 262.01687 176.5
[M+Na-2H]- 223.97769 137.4
[M]+ 203.00247 128.4
[M]- 203.00357 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

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