CID 26985218

5-acetyl-2,2-difluoro-1,3-benzodioxole

Structural Information

Molecular Formula
C9H6F2O3
SMILES
CC(=O)C1=CC2=C(C=C1)OC(O2)(F)F
InChI
InChI=1S/C9H6F2O3/c1-5(12)6-2-3-7-8(4-6)14-9(10,11)13-7/h2-4H,1H3
InChIKey
BGHPIIBSWJDRLQ-UHFFFAOYSA-N
Compound name
1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

200.0285 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.03578 134.4
[M+Na]+ 223.01772 145.3
[M-H]- 199.02122 138.5
[M+NH4]+ 218.06232 156.1
[M+K]+ 238.99166 145.5
[M+H-H2O]+ 183.02576 128.8
[M+HCOO]- 245.02670 154.1
[M+CH3COO]- 259.04235 182.6
[M+Na-2H]- 221.00317 141.7
[M]+ 200.02795 135.6
[M]- 200.02905 135.6
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