CID 2769396

2-acetyl-3,6-difluorobenzoic acid

Structural Information

Molecular Formula
C9H6F2O3
SMILES
CC(=O)C1=C(C=CC(=C1C(=O)O)F)F
InChI
InChI=1S/C9H6F2O3/c1-4(12)7-5(10)2-3-6(11)8(7)9(13)14/h2-3H,1H3,(H,13,14)
InChIKey
IHGWIRJWNPNDTJ-UHFFFAOYSA-N
Compound name
2-acetyl-3,6-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

200.0285 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.03578 134.4
[M+Na]+ 223.01772 144.3
[M-H]- 199.02122 135.1
[M+NH4]+ 218.06232 153.3
[M+K]+ 238.99166 142.0
[M+H-H2O]+ 183.02576 127.7
[M+HCOO]- 245.02670 154.4
[M+CH3COO]- 259.04235 183.8
[M+Na-2H]- 221.00317 136.6
[M]+ 200.02795 133.0
[M]- 200.02905 133.0
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