CID 75102

1,8-dichlorooctane

Structural Information

Molecular Formula
C8H16Cl2
SMILES
C(CCCCCl)CCCCl
InChI
InChI=1S/C8H16Cl2/c9-7-5-3-1-2-4-6-8-10/h1-8H2
InChIKey
WXYMNDFVLNUAIA-UHFFFAOYSA-N
Compound name
1,8-dichlorooctane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

980
Patents

182.06291 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.07019 139.3
[M+Na]+ 205.05213 146.8
[M-H]- 181.05563 138.3
[M+NH4]+ 200.09673 160.7
[M+K]+ 221.02607 142.3
[M+H-H2O]+ 165.06017 136.3
[M+HCOO]- 227.06111 152.8
[M+CH3COO]- 241.07676 182.2
[M+Na-2H]- 203.03758 144.2
[M]+ 182.06236 143.8
[M]- 182.06346 143.8
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