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

8
Patents

230.03906 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.04634 142.9
[M+Na]+ 253.02828 152.7
[M-H]- 229.03178 145.3
[M+NH4]+ 248.07288 162.5
[M+K]+ 269.00222 152.3
[M+H-H2O]+ 213.03632 137.1
[M+HCOO]- 275.03726 160.8
[M+CH3COO]- 289.05291 185.2
[M+Na-2H]- 251.01373 149.2
[M]+ 230.03851 144.0
[M]- 230.03961 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