CID 173565

3-chlorolevulinic acid

Structural Information

Molecular Formula
C5H7ClO3
SMILES
CC(=O)C(CC(=O)O)Cl
InChI
InChI=1S/C5H7ClO3/c1-3(7)4(6)2-5(8)9/h4H,2H2,1H3,(H,8,9)
InChIKey
VDXVPHGHELUOLS-UHFFFAOYSA-N
Compound name
3-chloro-4-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

150.00838 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.01566 125.4
[M+Na]+ 172.99760 133.3
[M-H]- 149.00110 124.7
[M+NH4]+ 168.04220 146.7
[M+K]+ 188.97154 131.8
[M+H-H2O]+ 133.00564 122.5
[M+HCOO]- 195.00658 141.8
[M+CH3COO]- 209.02223 172.1
[M+Na-2H]- 170.98305 128.6
[M]+ 150.00783 127.3
[M]- 150.00893 127.3
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