CID 43651969

2,2-difluoro-2-(3-formylphenoxy)acetic acid

Structural Information

Molecular Formula
C9H6F2O4
SMILES
C1=CC(=CC(=C1)OC(C(=O)O)(F)F)C=O
InChI
InChI=1S/C9H6F2O4/c10-9(11,8(13)14)15-7-3-1-2-6(4-7)5-12/h1-5H,(H,13,14)
InChIKey
HWJMEHPPCSMHQO-UHFFFAOYSA-N
Compound name
2,2-difluoro-2-(3-formylphenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

216.02342 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.030696 138.9
[M+Na]+ 239.012638 147.4
[M-H]- 215.016144 139.0
[M+NH4]+ 234.057243 156.6
[M+K]+ 254.986578 145.6
[M+H-H2O]+ 199.020680 131.9
[M+HCOO]- 261.021621 158.6
[M+CH3COO]- 275.037271 182.8
[M+Na-2H]- 236.998086 144.4
[M]+ 216.02287142 138.2
[M]- 216.02396858 138.2
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