CID 20209

6-chlorohexanoic acid

Structural Information

Molecular Formula
C6H11ClO2
SMILES
C(CCC(=O)O)CCCl
InChI
InChI=1S/C6H11ClO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)
InChIKey
XWWKSLXUVZVGSP-UHFFFAOYSA-N
Compound name
6-chlorohexanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

797
Patents

150.04475 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.052026 129.4
[M+Na]+ 173.033968 137.1
[M-H]- 149.037474 128.3
[M+NH4]+ 168.078573 150.9
[M+K]+ 189.007908 134.5
[M+H-H2O]+ 133.042010 126.2
[M+HCOO]- 195.042951 146.9
[M+CH3COO]- 209.058601 172.3
[M+Na-2H]- 171.019416 134.4
[M]+ 150.04420142 132.1
[M]- 150.04529858 132.1
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