CID 53405251

2,4-difluoro-5-formylbenzoic acid

Structural Information

Molecular Formula
C8H4F2O3
SMILES
C1=C(C(=CC(=C1C(=O)O)F)F)C=O
InChI
InChI=1S/C8H4F2O3/c9-6-2-7(10)5(8(12)13)1-4(6)3-11/h1-3H,(H,12,13)
InChIKey
YHYYHMVYTOLOLJ-UHFFFAOYSA-N
Compound name
2,4-difluoro-5-formylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

186.01285 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.02013 129.9
[M+Na]+ 209.00207 140.4
[M-H]- 185.00557 130.6
[M+NH4]+ 204.04667 149.4
[M+K]+ 224.97601 137.9
[M+H-H2O]+ 169.01011 123.2
[M+HCOO]- 231.01105 151.2
[M+CH3COO]- 245.02670 179.8
[M+Na-2H]- 206.98752 133.8
[M]+ 186.01230 128.7
[M]- 186.01340 128.7
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