CID 93877

2,4,5-tribromocumene

Structural Information

Molecular Formula
C9H9Br3
SMILES
CC(C)C1=CC(=C(C=C1Br)Br)Br
InChI
InChI=1S/C9H9Br3/c1-5(2)6-3-8(11)9(12)4-7(6)10/h3-5H,1-2H3
InChIKey
PVLAYJSXFLUWPB-UHFFFAOYSA-N
Compound name
1,2,4-tribromo-5-propan-2-ylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

353.82544 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.832716 141.6
[M+Na]+ 376.814658 150.1
[M-H]- 352.818164 147.4
[M+NH4]+ 371.859263 156.9
[M+K]+ 392.788598 134.8
[M+H-H2O]+ 336.822700 156.6
[M+HCOO]- 398.823641 151.5
[M+CH3COO]- 412.839291 221.4
[M+Na-2H]- 374.800106 146.1
[M]+ 353.82489142 182.4
[M]- 353.82598858 182.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe