CID 548250

8-chlorooctanoic acid

Structural Information

Molecular Formula
C8H15ClO2
SMILES
C(CCCC(=O)O)CCCCl
InChI
InChI=1S/C8H15ClO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7H2,(H,10,11)
InChIKey
SCTRLHIAVHHIEJ-UHFFFAOYSA-N
Compound name
8-chlorooctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

230
Patents

178.07605 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.083326 138.7
[M+Na]+ 201.065268 145.6
[M-H]- 177.068774 137.2
[M+NH4]+ 196.109873 159.1
[M+K]+ 217.039208 142.5
[M+H-H2O]+ 161.073310 135.1
[M+HCOO]- 223.074251 155.6
[M+CH3COO]- 237.089901 178.3
[M+Na-2H]- 199.050716 142.6
[M]+ 178.07550142 142.2
[M]- 178.07659858 142.2
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