CID 54400693

5-bromo-6-chloro-1,3-dioxaindane

Structural Information

Molecular Formula
C7H4BrClO2
SMILES
C1OC2=CC(=C(C=C2O1)Br)Cl
InChI
InChI=1S/C7H4BrClO2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-2H,3H2
InChIKey
VNFIRXCKAFPWRQ-UHFFFAOYSA-N
Compound name
5-bromo-6-chloro-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

233.90833 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.915606 140.3
[M+Na]+ 256.897548 154.8
[M-H]- 232.901054 149.1
[M+NH4]+ 251.942153 163.2
[M+K]+ 272.871488 145.3
[M+H-H2O]+ 216.905590 142.6
[M+HCOO]- 278.906531 156.4
[M+CH3COO]- 292.922181 157.0
[M+Na-2H]- 254.882996 149.6
[M]+ 233.90778142 162.6
[M]- 233.90887858 162.6
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