CID 23247371

179897-95-1

Structural Information

Molecular Formula
C8H8BrClO
SMILES
CC1=CC(=C(C=C1Br)Cl)OC
InChI
InChI=1S/C8H8BrClO/c1-5-3-8(11-2)7(10)4-6(5)9/h3-4H,1-2H3
InChIKey
ZSQSJXNQJJOEPA-UHFFFAOYSA-N
Compound name
1-bromo-5-chloro-4-methoxy-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

233.94472 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.95200 136.3
[M+Na]+ 256.93394 150.9
[M-H]- 232.93744 143.4
[M+NH4]+ 251.97854 159.5
[M+K]+ 272.90788 138.7
[M+H-H2O]+ 216.94198 138.0
[M+HCOO]- 278.94292 154.5
[M+CH3COO]- 292.95857 187.8
[M+Na-2H]- 254.91939 143.8
[M]+ 233.94417 158.6
[M]- 233.94527 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

patents stripe