CID 44412

2,2-dichloropropanol

Structural Information

Molecular Formula
C3H6Cl2O
SMILES
CCC(O)(Cl)Cl
InChI
InChI=1S/C3H6Cl2O/c1-2-3(4,5)6/h6H,2H2,1H3
InChIKey
XEPXTKKIWBPAEG-UHFFFAOYSA-N
Compound name
1,1-dichloropropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3784
Patents

127.97957 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.986846 119.6
[M+Na]+ 150.968788 129.2
[M-H]- 126.972294 118.6
[M+NH4]+ 146.013393 142.5
[M+K]+ 166.942728 125.8
[M+H-H2O]+ 110.976830 118.3
[M+HCOO]- 172.977771 132.0
[M+CH3COO]- 186.993421 166.8
[M+Na-2H]- 148.954236 127.2
[M]+ 127.97902142 121.3
[M]- 127.98011858 121.3
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