CID 106773

1-octanol, 4-chloro-

Structural Information

Molecular Formula
C8H17ClO
SMILES
CCCCC(CCCO)Cl
InChI
InChI=1S/C8H17ClO/c1-2-3-5-8(9)6-4-7-10/h8,10H,2-7H2,1H3
InChIKey
MMVJPTKAKBJYGU-UHFFFAOYSA-N
Compound name
4-chlorooctan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

164.09679 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.10407 137.5
[M+Na]+ 187.08601 144.0
[M-H]- 163.08951 135.9
[M+NH4]+ 182.13061 158.5
[M+K]+ 203.05995 141.0
[M+H-H2O]+ 147.09405 133.9
[M+HCOO]- 209.09499 153.9
[M+CH3COO]- 223.11064 177.3
[M+Na-2H]- 185.07146 141.3
[M]+ 164.09624 140.1
[M]- 164.09734 140.1
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