CID 2735554

4-bromo-2-chlorotoluene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

834
Patents

203.93414 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.94142 129.5
[M+Na]+ 226.92336 143.8
[M-H]- 202.92686 136.5
[M+NH4]+ 221.96796 153.7
[M+K]+ 242.89730 131.4
[M+H-H2O]+ 186.93140 131.6
[M+HCOO]- 248.93234 147.8
[M+CH3COO]- 262.94799 182.2
[M+Na-2H]- 224.90881 138.2
[M]+ 203.93359 149.8
[M]- 203.93469 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

literature stripe

Patent stripe

patents stripe