CID 79456452

1-chloro-4-(1,3-dibromopropan-2-yl)benzene

Structural Information

Molecular Formula
C9H9Br2Cl
SMILES
C1=CC(=CC=C1C(CBr)CBr)Cl
InChI
InChI=1S/C9H9Br2Cl/c10-5-8(6-11)7-1-3-9(12)4-2-7/h1-4,8H,5-6H2
InChIKey
OKQLPOYEXSWCDZ-UHFFFAOYSA-N
Compound name
1-chloro-4-(1,3-dibromopropan-2-yl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.87595 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.88323 144.8
[M+Na]+ 332.86517 156.4
[M-H]- 308.86867 151.5
[M+NH4]+ 327.90977 164.5
[M+K]+ 348.83911 139.3
[M+H-H2O]+ 292.87321 153.8
[M+HCOO]- 354.87415 157.0
[M+CH3COO]- 368.88980 204.4
[M+Na-2H]- 330.85062 151.4
[M]+ 309.87540 179.9
[M]- 309.87650 179.9
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

No patent data available for this compound.