CID 2735553

2-bromo-1-chloro-3-methylbenzene

Structural Information

Molecular Formula
C7H6BrCl
SMILES
CC1=C(C(=CC=C1)Cl)Br
InChI
InChI=1S/C7H6BrCl/c1-5-3-2-4-6(9)7(5)8/h2-4H,1H3
InChIKey
ADSIBTDRKLGGEO-UHFFFAOYSA-N
Compound name
2-bromo-1-chloro-3-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

274
Patents

203.93414 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.941416 129.5
[M+Na]+ 226.923358 143.8
[M-H]- 202.926864 136.5
[M+NH4]+ 221.967963 153.7
[M+K]+ 242.897298 131.4
[M+H-H2O]+ 186.931400 131.6
[M+HCOO]- 248.932341 147.8
[M+CH3COO]- 262.947991 182.2
[M+Na-2H]- 224.908806 138.2
[M]+ 203.93359142 149.8
[M]- 203.93468858 149.8
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