CID 31952

2,3,5,6-tetrabromo-p-xylene

Structural Information

Molecular Formula
C8H6Br4
SMILES
CC1=C(C(=C(C(=C1Br)Br)C)Br)Br
InChI
InChI=1S/C8H6Br4/c1-3-5(9)7(11)4(2)8(12)6(3)10/h1-2H3
InChIKey
RXKOKVQKECXYOT-UHFFFAOYSA-N
Compound name
1,2,4,5-tetrabromo-3,6-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

210
Patents

417.7203 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.72758 145.5
[M+Na]+ 440.70952 152.7
[M-H]- 416.71302 150.0
[M+NH4]+ 435.75412 156.5
[M+K]+ 456.68346 139.5
[M+H-H2O]+ 400.71756 163.6
[M+HCOO]- 462.71850 151.6
[M+CH3COO]- 476.73415 235.6
[M+Na-2H]- 438.69497 148.3
[M]+ 417.71975 184.2
[M]- 417.72085 184.2
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