CID 14244

5-chlorovaleric acid

Structural Information

Molecular Formula
C5H9ClO2
SMILES
C(CCCl)CC(=O)O
InChI
InChI=1S/C5H9ClO2/c6-4-2-1-3-5(7)8/h1-4H2,(H,7,8)
InChIKey
YSXDKDWNIPOSMF-UHFFFAOYSA-N
Compound name
5-chloropentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

1401
Patents

136.02911 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.03639 124.7
[M+Na]+ 159.01833 132.8
[M-H]- 135.02183 123.7
[M+NH4]+ 154.06293 146.8
[M+K]+ 174.99227 130.5
[M+H-H2O]+ 119.02637 121.7
[M+HCOO]- 181.02731 142.6
[M+CH3COO]- 195.04296 169.2
[M+Na-2H]- 157.00378 130.3
[M]+ 136.02856 127.0
[M]- 136.02966 127.0
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