CID 8881

1,3-dichloropropane

Structural Information

Molecular Formula
C3H6Cl2
SMILES
C(CCl)CCl
InChI
InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2
InChIKey
YHRUOJUYPBUZOS-UHFFFAOYSA-N
Compound name
1,3-dichloropropane
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

27
References

18696
Patents

111.98466 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.99194 116.1
[M+Na]+ 134.97388 125.5
[M-H]- 110.97738 115.9
[M+NH4]+ 130.01848 140.1
[M+K]+ 150.94782 122.4
[M+H-H2O]+ 94.981920 114.1
[M+HCOO]- 156.98286 131.1
[M+CH3COO]- 170.99851 167.4
[M+Na-2H]- 132.95933 123.7
[M]+ 111.98411 118.5
[M]- 111.98521 118.5
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