CID 116988997

5-(2-chloroethyl)-2,2-difluoro-2h-1,3-benzodioxole

Structural Information

Molecular Formula
C9H7ClF2O2
SMILES
C1=CC2=C(C=C1CCCl)OC(O2)(F)F
InChI
InChI=1S/C9H7ClF2O2/c10-4-3-6-1-2-7-8(5-6)14-9(11,12)13-7/h1-2,5H,3-4H2
InChIKey
MGMBFGMMPWSYMJ-UHFFFAOYSA-N
Compound name
5-(2-chloroethyl)-2,2-difluoro-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.01027 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.017546 138.6
[M+Na]+ 242.999488 150.3
[M-H]- 219.002994 142.3
[M+NH4]+ 238.044093 160.5
[M+K]+ 258.973428 148.1
[M+H-H2O]+ 203.007530 133.5
[M+HCOO]- 265.008471 154.3
[M+CH3COO]- 279.024121 184.2
[M+Na-2H]- 240.984936 146.4
[M]+ 220.00972142 141.6
[M]- 220.01081858 141.6
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

No patent data available for this compound.