CID 59129261

1,3-benzodioxole-5-carboxylic acid, 2,2-difluoro-, methyl ester

Structural Information

Molecular Formula
C9H6F2O4
SMILES
COC(=O)C1=CC2=C(C=C1)OC(O2)(F)F
InChI
InChI=1S/C9H6F2O4/c1-13-8(12)5-2-3-6-7(4-5)15-9(10,11)14-6/h2-4H,1H3
InChIKey
MYEOSTSAKCEVAS-UHFFFAOYSA-N
Compound name
methyl 2,2-difluoro-1,3-benzodioxole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

389
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 148.2
[M-H]- 215.01614 141.6
[M+NH4]+ 234.05724 158.5
[M+K]+ 254.98658 149.0
[M+H-H2O]+ 199.02068 131.7
[M+HCOO]- 261.02162 157.3
[M+CH3COO]- 275.03727 184.1
[M+Na-2H]- 236.99809 144.8
[M]+ 216.02287 140.0
[M]- 216.02397 140.0
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