CID 14496856

1-chloro-2,4-pentanedione

Structural Information

Molecular Formula
C5H7ClO2
SMILES
CC(=O)CC(=O)CCl
InChI
InChI=1S/C5H7ClO2/c1-4(7)2-5(8)3-6/h2-3H2,1H3
InChIKey
ASYBEJAJVKOXLG-UHFFFAOYSA-N
Compound name
1-chloropentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

371
Patents

134.01346 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.02074 122.3
[M+Na]+ 157.00268 130.9
[M-H]- 133.00618 122.9
[M+NH4]+ 152.04728 145.0
[M+K]+ 172.97662 129.3
[M+H-H2O]+ 117.01072 119.3
[M+HCOO]- 179.01166 140.9
[M+CH3COO]- 193.02731 171.9
[M+Na-2H]- 154.98813 127.2
[M]+ 134.01291 125.2
[M]- 134.01401 125.2
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