CID 82619031

Schembl16237380

Structural Information

Molecular Formula
C10H8F2O4
SMILES
CC(C1=CC2=C(C=C1)OC(O2)(F)F)C(=O)O
InChI
InChI=1S/C10H8F2O4/c1-5(9(13)14)6-2-3-7-8(4-6)16-10(11,12)15-7/h2-5H,1H3,(H,13,14)
InChIKey
JYCMFXHRNMXSEO-UHFFFAOYSA-N
Compound name
2-(2,2-difluoro-1,3-benzodioxol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

230.03906 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.04634 143.4
[M+Na]+ 253.02828 152.9
[M-H]- 229.03178 145.9
[M+NH4]+ 248.07288 162.9
[M+K]+ 269.00222 153.0
[M+H-H2O]+ 213.03632 137.8
[M+HCOO]- 275.03726 160.3
[M+CH3COO]- 289.05291 186.2
[M+Na-2H]- 251.01373 148.5
[M]+ 230.03851 143.9
[M]- 230.03961 143.9
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