CID 18989153

162506-80-1

Structural Information

Molecular Formula
C9H6F2O4
SMILES
CC1=C(C=CC2=C1OC(O2)(F)F)C(=O)O
InChI
InChI=1S/C9H6F2O4/c1-4-5(8(12)13)2-3-6-7(4)15-9(10,11)14-6/h2-3H,1H3,(H,12,13)
InChIKey
WZWWABXHLNOYJW-UHFFFAOYSA-N
Compound name
2,2-difluoro-4-methyl-1,3-benzodioxole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

216.02342 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.030696 137.4
[M+Na]+ 239.012638 148.6
[M-H]- 215.016144 140.5
[M+NH4]+ 234.057243 157.9
[M+K]+ 254.986578 148.4
[M+H-H2O]+ 199.020680 132.2
[M+HCOO]- 261.021621 155.7
[M+CH3COO]- 275.037271 183.5
[M+Na-2H]- 236.998086 143.7
[M]+ 216.02287142 138.6
[M]- 216.02396858 138.6
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