CID 58374395

2,4-difluoro-3-formylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

186.01285 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.020126 129.9
[M+Na]+ 209.002068 140.4
[M-H]- 185.005574 130.6
[M+NH4]+ 204.046673 149.4
[M+K]+ 224.976008 137.9
[M+H-H2O]+ 169.010110 123.2
[M+HCOO]- 231.011051 151.2
[M+CH3COO]- 245.026701 179.8
[M+Na-2H]- 206.987516 133.8
[M]+ 186.01230142 128.7
[M]- 186.01339858 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