CID 6906

2,3,4,5,6-pentabromotoluene

Structural Information

Molecular Formula
C7H3Br5
SMILES
CC1=C(C(=C(C(=C1Br)Br)Br)Br)Br
InChI
InChI=1S/C7H3Br5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3
InChIKey
OZHJEQVYCBTHJT-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentabromo-6-methylbenzene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

36
References

3996
Patents

481.61517 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.622446 160.8
[M+Na]+ 504.604388 168.6
[M-H]- 480.607894 164.6
[M+NH4]+ 499.648993 168.7
[M+K]+ 520.578328 157.1
[M+H-H2O]+ 464.612430 178.3
[M+HCOO]- 526.613371 164.6
[M+CH3COO]- 540.629021 244.9
[M+Na-2H]- 502.589836 161.4
[M]+ 481.61462142 191.4
[M]- 481.61571858 191.4
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