CID 316162

3,5-bis(bromomethyl)toluene

Structural Information

Molecular Formula
C9H10Br2
SMILES
CC1=CC(=CC(=C1)CBr)CBr
InChI
InChI=1S/C9H10Br2/c1-7-2-8(5-10)4-9(3-7)6-11/h2-4H,5-6H2,1H3
InChIKey
AKDWRXXKHRUFMS-UHFFFAOYSA-N
Compound name
1,3-bis(bromomethyl)-5-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

84
Patents

275.91492 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.922196 137.7
[M+Na]+ 298.904138 149.1
[M-H]- 274.907644 144.7
[M+NH4]+ 293.948743 158.0
[M+K]+ 314.878078 133.6
[M+H-H2O]+ 258.912180 146.2
[M+HCOO]- 320.913121 154.3
[M+CH3COO]- 334.928771 201.8
[M+Na-2H]- 296.889586 145.2
[M]+ 275.91437142 172.1
[M]- 275.91546858 172.1
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