CID 224013

1-bromo-2,3-dimethoxybenzene

Structural Information

Molecular Formula
C8H9BrO2
SMILES
COC1=C(C(=CC=C1)Br)OC
InChI
InChI=1S/C8H9BrO2/c1-10-7-5-3-4-6(9)8(7)11-2/h3-5H,1-2H3
InChIKey
UCEJNFOIRGNMKV-UHFFFAOYSA-N
Compound name
1-bromo-2,3-dimethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

376
Patents

215.97859 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.98587 134.9
[M+Na]+ 238.96781 147.6
[M-H]- 214.97131 141.8
[M+NH4]+ 234.01241 157.6
[M+K]+ 254.94175 138.0
[M+H-H2O]+ 198.97585 135.4
[M+HCOO]- 260.97679 157.7
[M+CH3COO]- 274.99244 185.0
[M+Na-2H]- 236.95326 143.3
[M]+ 215.97804 156.5
[M]- 215.97914 156.5
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