CID 90012

8-chloro-1-octanol

Structural Information

Molecular Formula
C8H17ClO
SMILES
C(CCCCCl)CCCO
InChI
InChI=1S/C8H17ClO/c9-7-5-3-1-2-4-6-8-10/h10H,1-8H2
InChIKey
YDFAJMDFCCJZSI-UHFFFAOYSA-N
Compound name
8-chlorooctan-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1180
Patents

164.09679 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.10407 137.1
[M+Na]+ 187.08601 143.9
[M-H]- 163.08951 135.4
[M+NH4]+ 182.13061 158.2
[M+K]+ 203.05995 140.5
[M+H-H2O]+ 147.09405 133.5
[M+HCOO]- 209.09499 154.5
[M+CH3COO]- 223.11064 176.5
[M+Na-2H]- 185.07146 142.2
[M]+ 164.09624 140.4
[M]- 164.09734 140.4
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