CID 530258

1,3,5-tris(bromomethyl)benzene

Structural Information

Molecular Formula
C9H9Br3
SMILES
C1=C(C=C(C=C1CBr)CBr)CBr
InChI
InChI=1S/C9H9Br3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H,4-6H2
InChIKey
GHITVUOBZBZMND-UHFFFAOYSA-N
Compound name
1,3,5-tris(bromomethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1789
Patents

353.82544 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.832716 140.5
[M+Na]+ 376.814658 148.7
[M-H]- 352.818164 146.1
[M+NH4]+ 371.859263 155.8
[M+K]+ 392.788598 133.3
[M+H-H2O]+ 336.822700 155.6
[M+HCOO]- 398.823641 151.1
[M+CH3COO]- 412.839291 220.4
[M+Na-2H]- 374.800106 146.2
[M]+ 353.82489142 181.6
[M]- 353.82598858 181.6
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