CID 74328

1694-29-7

Structural Information

Molecular Formula
C5H7ClO2
SMILES
CC(=O)C(C(=O)C)Cl
InChI
InChI=1S/C5H7ClO2/c1-3(7)5(6)4(2)8/h5H,1-2H3
InChIKey
VLRGXXKFHVJQOL-UHFFFAOYSA-N
Compound name
3-chloropentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

10
References

3674
Patents

134.01346 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.02074 121.8
[M+Na]+ 157.00268 130.2
[M-H]- 133.00618 122.6
[M+NH4]+ 152.04728 144.5
[M+K]+ 172.97662 129.1
[M+H-H2O]+ 117.01072 118.9
[M+HCOO]- 179.01166 139.5
[M+CH3COO]- 193.02731 172.8
[M+Na-2H]- 154.98813 125.6
[M]+ 134.01291 124.2
[M]- 134.01401 124.2
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