CID 82619032

1519455-25-4

Structural Information

Molecular Formula
C10H8F2O4
SMILES
C1=CC2=C(C=C1CCC(=O)O)OC(O2)(F)F
InChI
InChI=1S/C10H8F2O4/c11-10(12)15-7-3-1-6(2-4-9(13)14)5-8(7)16-10/h1,3,5H,2,4H2,(H,13,14)
InChIKey
MQYASWNSYMYWRG-UHFFFAOYSA-N
Compound name
3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

230.03906 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.046336 142.9
[M+Na]+ 253.028278 152.7
[M-H]- 229.031784 145.3
[M+NH4]+ 248.072883 162.5
[M+K]+ 269.002218 152.3
[M+H-H2O]+ 213.036320 137.1
[M+HCOO]- 275.037261 160.8
[M+CH3COO]- 289.052911 185.2
[M+Na-2H]- 251.013726 149.2
[M]+ 230.03851142 144.0
[M]- 230.03960858 144.0
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