CID 96217

3-chloro-1,1-diethoxypropane

Structural Information

Molecular Formula
C7H15ClO2
SMILES
CCOC(CCCl)OCC
InChI
InChI=1S/C7H15ClO2/c1-3-9-7(5-6-8)10-4-2/h7H,3-6H2,1-2H3
InChIKey
NXHONHDWVLPPCS-UHFFFAOYSA-N
Compound name
3-chloro-1,1-diethoxypropane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

399
Patents

166.07605 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.08333 134.8
[M+Na]+ 189.06527 142.2
[M-H]- 165.06877 134.9
[M+NH4]+ 184.10987 156.5
[M+K]+ 205.03921 141.0
[M+H-H2O]+ 149.07331 131.1
[M+HCOO]- 211.07425 153.3
[M+CH3COO]- 225.08990 178.9
[M+Na-2H]- 187.05072 139.8
[M]+ 166.07550 140.6
[M]- 166.07660 140.6
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