CID 2776189

4-bromo-1,3-benzodioxole

Structural Information

Molecular Formula
C7H5BrO2
SMILES
C1OC2=C(O1)C(=CC=C2)Br
InChI
InChI=1S/C7H5BrO2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-3H,4H2
InChIKey
VZPMQHSDFWAZHP-UHFFFAOYSA-N
Compound name
4-bromo-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

317
Patents

199.9473 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.95458 133.9
[M+Na]+ 222.93652 146.7
[M-H]- 198.94002 142.6
[M+NH4]+ 217.98112 157.1
[M+K]+ 238.91046 139.2
[M+H-H2O]+ 182.94456 135.6
[M+HCOO]- 244.94550 154.5
[M+CH3COO]- 258.96115 150.7
[M+Na-2H]- 220.92197 144.4
[M]+ 199.94675 154.2
[M]- 199.94785 154.2
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