CID 582658

1,1,2,2,3,3-hexachloropropane

Structural Information

Molecular Formula
C3H2Cl6
SMILES
C(C(C(Cl)Cl)(Cl)Cl)(Cl)Cl
InChI
InChI=1S/C3H2Cl6/c4-1(5)3(8,9)2(6)7/h1-2H
InChIKey
HVCSXHFGNRDDQR-UHFFFAOYSA-N
Compound name
1,1,2,2,3,3-hexachloropropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

219
Patents

247.82877 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.836046 149.1
[M+Na]+ 270.817988 155.1
[M-H]- 246.821494 142.7
[M+NH4]+ 265.862593 163.9
[M+K]+ 286.791928 151.5
[M+H-H2O]+ 230.826030 148.4
[M+HCOO]- 292.826971 139.0
[M+CH3COO]- 306.842621 196.2
[M+Na-2H]- 268.803436 147.9
[M]+ 247.82822142 143.9
[M]- 247.82931858 143.9
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