CID 11790597

531508-33-5

Structural Information

Molecular Formula
C9H6F2O4
SMILES
C1=CC(=C2C(=C1)OC(O2)(F)F)CC(=O)O
InChI
InChI=1S/C9H6F2O4/c10-9(11)14-6-3-1-2-5(4-7(12)13)8(6)15-9/h1-3H,4H2,(H,12,13)
InChIKey
MALUPQXIZSPUNS-UHFFFAOYSA-N
Compound name
2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

216.02342 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.030696 138.0
[M+Na]+ 239.012638 148.3
[M-H]- 215.016144 140.7
[M+NH4]+ 234.057243 158.2
[M+K]+ 254.986578 148.1
[M+H-H2O]+ 199.020680 132.4
[M+HCOO]- 261.021621 156.3
[M+CH3COO]- 275.037271 182.2
[M+Na-2H]- 236.998086 144.9
[M]+ 216.02287142 138.8
[M]- 216.02396858 138.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe