CID 76540

Hexakis(bromomethyl)benzene

Structural Information

Molecular Formula
C12H12Br6
SMILES
C(C1=C(C(=C(C(=C1CBr)CBr)CBr)CBr)CBr)Br
InChI
InChI=1S/C12H12Br6/c13-1-7-8(2-14)10(4-16)12(6-18)11(5-17)9(7)3-15/h1-6H2
InChIKey
XJOUCILNLRXRTF-UHFFFAOYSA-N
Compound name
1,2,3,4,5,6-hexakis(bromomethyl)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

758
Patents

629.60394 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.611216 181.0
[M+Na]+ 652.593158 190.6
[M-H]- 628.596664 184.8
[M+NH4]+ 647.637763 186.8
[M+K]+ 668.567098 179.7
[M+H-H2O]+ 612.601200 194.9
[M+HCOO]- 674.602141 183.6
[M+CH3COO]- 688.617791 251.5
[M+Na-2H]- 650.578606 179.2
[M]+ 629.60339142 202.1
[M]- 629.60448858 202.1
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