CID 8142

1-chlorooctane

Structural Information

Molecular Formula
C8H17Cl
SMILES
CCCCCCCCCl
InChI
InChI=1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
InChIKey
CNDHHGUSRIZDSL-UHFFFAOYSA-N
Compound name
1-chlorooctane
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

6
References

7251
Patents

148.10188 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.10916 133.5
[M+Na]+ 171.09110 140.7
[M-H]- 147.09460 133.3
[M+NH4]+ 166.13570 156.0
[M+K]+ 187.06504 137.9
[M+H-H2O]+ 131.09914 129.9
[M+HCOO]- 193.10008 152.1
[M+CH3COO]- 207.11573 177.5
[M+Na-2H]- 169.07655 139.2
[M]+ 148.10133 137.3
[M]- 148.10243 137.3
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