CID 300015

2-bromo-3,5-dimethoxytoluene

Structural Information

Molecular Formula
C9H11BrO2
SMILES
CC1=CC(=CC(=C1Br)OC)OC
InChI
InChI=1S/C9H11BrO2/c1-6-4-7(11-2)5-8(12-3)9(6)10/h4-5H,1-3H3
InChIKey
RONRLLIJBQHXCI-UHFFFAOYSA-N
Compound name
2-bromo-1,5-dimethoxy-3-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

31
Patents

229.99425 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.00153 138.8
[M+Na]+ 252.98347 151.8
[M-H]- 228.98697 145.8
[M+NH4]+ 248.02807 161.2
[M+K]+ 268.95741 142.0
[M+H-H2O]+ 212.99151 139.2
[M+HCOO]- 274.99245 161.1
[M+CH3COO]- 289.00810 188.9
[M+Na-2H]- 250.96892 146.0
[M]+ 229.99370 161.0
[M]- 229.99480 161.0
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