CID 13454491

1,1,1,2,3-pentachloropropane

Structural Information

Molecular Formula
C3H3Cl5
SMILES
C(C(C(Cl)(Cl)Cl)Cl)Cl
InChI
InChI=1S/C3H3Cl5/c4-1-2(5)3(6,7)8/h2H,1H2
InChIKey
ZXPCCXXSNUIVNK-UHFFFAOYSA-N
Compound name
1,1,1,2,3-pentachloropropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3256
Patents

213.86774 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.87502 140.1
[M+Na]+ 236.85696 147.9
[M-H]- 212.86046 135.8
[M+NH4]+ 231.90156 157.9
[M+K]+ 252.83090 143.5
[M+H-H2O]+ 196.86500 139.4
[M+HCOO]- 258.86594 136.0
[M+CH3COO]- 272.88159 187.7
[M+Na-2H]- 234.84241 142.1
[M]+ 213.86719 137.9
[M]- 213.86829 137.9
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