CID 82619031

2-(2,2-difluoro-1,3-dioxaindan-5-yl)propanoic acid

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]+ 231.046336 143.4
[M+Na]+ 253.028278 152.9
[M-H]- 229.031784 145.9
[M+NH4]+ 248.072883 162.9
[M+K]+ 269.002218 153.0
[M+H-H2O]+ 213.036320 137.8
[M+HCOO]- 275.037261 160.3
[M+CH3COO]- 289.052911 186.2
[M+Na-2H]- 251.013726 148.5
[M]+ 230.03851142 143.9
[M]- 230.03960858 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