CID 2736973

2,2-difluoro-5-formylbenzodioxole

Structural Information

Molecular Formula
C8H4F2O3
SMILES
C1=CC2=C(C=C1C=O)OC(O2)(F)F
InChI
InChI=1S/C8H4F2O3/c9-8(10)12-6-2-1-5(4-11)3-7(6)13-8/h1-4H
InChIKey
GGERGLKEDUUSAP-UHFFFAOYSA-N
Compound name
2,2-difluoro-1,3-benzodioxole-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

723
Patents

186.01285 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.02013 128.9
[M+Na]+ 209.00207 140.5
[M-H]- 185.00557 133.1
[M+NH4]+ 204.04667 151.2
[M+K]+ 224.97601 140.4
[M+H-H2O]+ 169.01011 123.3
[M+HCOO]- 231.01105 149.9
[M+CH3COO]- 245.02670 178.7
[M+Na-2H]- 206.98752 138.0
[M]+ 186.01230 130.3
[M]- 186.01340 130.3
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