CID 10774638

3-bromo-5-chlorotoluene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

403
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

literature stripe

Patent stripe

patents stripe