CID 80323

1,1,1,3,3,3-hexachloro-2-propanol

Structural Information

Molecular Formula
C3H2Cl6O
SMILES
C(C(Cl)(Cl)Cl)(C(Cl)(Cl)Cl)O
InChI
InChI=1S/C3H2Cl6O/c4-2(5,6)1(10)3(7,8)9/h1,10H
InChIKey
QHSCXYZVJCEABQ-UHFFFAOYSA-N
Compound name
1,1,1,3,3,3-hexachloropropan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

399
Patents

263.82367 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.83095 152.4
[M+Na]+ 286.81289 158.7
[M-H]- 262.81639 145.6
[M+NH4]+ 281.85749 166.5
[M+K]+ 302.78683 154.9
[M+H-H2O]+ 246.82093 152.2
[M+HCOO]- 308.82187 141.0
[M+CH3COO]- 322.83752 194.2
[M+Na-2H]- 284.79834 152.5
[M]+ 263.82312 146.8
[M]- 263.82422 146.8
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