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

113
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

literature stripe

Patent stripe

patents stripe