CID 189182

5-chloro-4-oxopentanoic acid

Structural Information

Molecular Formula
C5H7ClO3
SMILES
C(CC(=O)O)C(=O)CCl
InChI
InChI=1S/C5H7ClO3/c6-3-4(7)1-2-5(8)9/h1-3H2,(H,8,9)
InChIKey
NDODXPYZKSROJQ-UHFFFAOYSA-N
Compound name
5-chloro-4-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

55
Patents

150.00838 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.01566 125.7
[M+Na]+ 172.99760 133.9
[M-H]- 149.00110 124.9
[M+NH4]+ 168.04220 147.1
[M+K]+ 188.97154 131.9
[M+H-H2O]+ 133.00564 122.7
[M+HCOO]- 195.00658 143.1
[M+CH3COO]- 209.02223 171.2
[M+Na-2H]- 170.98305 130.1
[M]+ 150.00783 128.3
[M]- 150.00893 128.3
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