CID 3019336

3-bromo-6-chloro-2-methoxytoluene

Structural Information

Molecular Formula
C8H8BrClO
SMILES
CC1=C(C=CC(=C1OC)Br)Cl
InChI
InChI=1S/C8H8BrClO/c1-5-7(10)4-3-6(9)8(5)11-2/h3-4H,1-2H3
InChIKey
JECXAFPZOCICOM-UHFFFAOYSA-N
Compound name
1-bromo-4-chloro-2-methoxy-3-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

233.94472 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.951996 136.3
[M+Na]+ 256.933938 150.9
[M-H]- 232.937444 143.4
[M+NH4]+ 251.978543 159.5
[M+K]+ 272.907878 138.7
[M+H-H2O]+ 216.941980 138.0
[M+HCOO]- 278.942921 154.5
[M+CH3COO]- 292.958571 187.8
[M+Na-2H]- 254.919386 143.8
[M]+ 233.94417142 158.6
[M]- 233.94526858 158.6
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

No patent data available for this compound.