CID 78728

5-bromo-6-methyl-1,3-benzodioxole

Structural Information

Molecular Formula
C8H7BrO2
SMILES
CC1=CC2=C(C=C1Br)OCO2
InChI
InChI=1S/C8H7BrO2/c1-5-2-7-8(3-6(5)9)11-4-10-7/h2-3H,4H2,1H3
InChIKey
COXSGYIDZGDCAR-UHFFFAOYSA-N
Compound name
5-bromo-6-methyl-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

213.96294 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.97022 138.5
[M+Na]+ 236.95216 151.7
[M-H]- 212.95566 147.4
[M+NH4]+ 231.99676 161.4
[M+K]+ 252.92610 143.9
[M+H-H2O]+ 196.96020 140.1
[M+HCOO]- 258.96114 158.8
[M+CH3COO]- 272.97679 155.2
[M+Na-2H]- 234.93761 147.8
[M]+ 213.96239 159.4
[M]- 213.96349 159.4
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