CID 4644503

1-allyl-2,3,4,5,6-pentachlorobenzene

Structural Information

Molecular Formula
C9H5Cl5
SMILES
C=CCC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C9H5Cl5/c1-2-3-4-5(10)7(12)9(14)8(13)6(4)11/h2H,1,3H2
InChIKey
FHXZESMKMJPSPX-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentachloro-6-prop-2-enylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.8834 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.89068 155.8
[M+Na]+ 310.87262 166.7
[M-H]- 286.87612 154.4
[M+NH4]+ 305.91722 171.9
[M+K]+ 326.84656 160.1
[M+H-H2O]+ 270.88066 154.0
[M+HCOO]- 332.88160 153.6
[M+CH3COO]- 346.89725 202.5
[M+Na-2H]- 308.85807 154.7
[M]+ 287.88285 156.3
[M]- 287.88395 156.3
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