CID 13188

7-chloroheptanoic acid

Structural Information

Molecular Formula
C7H13ClO2
SMILES
C(CCCCl)CCC(=O)O
InChI
InChI=1S/C7H13ClO2/c8-6-4-2-1-3-5-7(9)10/h1-6H2,(H,9,10)
InChIKey
IGNBKLCFKTYIRI-UHFFFAOYSA-N
Compound name
7-chloroheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

189
Patents

164.06041 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.06769 134.1
[M+Na]+ 187.04963 141.3
[M-H]- 163.05313 132.8
[M+NH4]+ 182.09423 155.0
[M+K]+ 203.02357 138.5
[M+H-H2O]+ 147.05767 130.7
[M+HCOO]- 209.05861 151.3
[M+CH3COO]- 223.07426 175.3
[M+Na-2H]- 185.03508 138.5
[M]+ 164.05986 137.2
[M]- 164.06096 137.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.