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

7
Patents

216.02342 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.03070 137.4
[M+Na]+ 239.01264 148.6
[M-H]- 215.01614 140.5
[M+NH4]+ 234.05724 157.9
[M+K]+ 254.98658 148.4
[M+H-H2O]+ 199.02068 132.2
[M+HCOO]- 261.02162 155.7
[M+CH3COO]- 275.03727 183.5
[M+Na-2H]- 236.99809 143.7
[M]+ 216.02287 138.6
[M]- 216.02397 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