CID 7289

1,3-dichloro-2-propanol

Structural Information

Molecular Formula
C3H6Cl2O
SMILES
C(C(CCl)O)Cl
InChI
InChI=1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2
InChIKey
DEWLEGDTCGBNGU-UHFFFAOYSA-N
Compound name
1,3-dichloropropan-2-ol
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

103
References

18283
Patents

127.97957 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.986846 119.1
[M+Na]+ 150.968788 128.0
[M-H]- 126.972294 117.8
[M+NH4]+ 146.013393 141.8
[M+K]+ 166.942728 124.6
[M+H-H2O]+ 110.976830 117.4
[M+HCOO]- 172.977771 132.1
[M+CH3COO]- 186.993421 167.3
[M+Na-2H]- 148.954236 125.0
[M]+ 127.97902142 120.6
[M]- 127.98011858 120.6
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