CID 106935

3-pentanone, 2,4-dichloro-

Structural Information

Molecular Formula
C5H8Cl2O
SMILES
CC(C(=O)C(C)Cl)Cl
InChI
InChI=1S/C5H8Cl2O/c1-3(6)5(8)4(2)7/h3-4H,1-2H3
InChIKey
XNTVDJIRXYIWQH-UHFFFAOYSA-N
Compound name
2,4-dichloropentan-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

122
Patents

153.99522 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.00250 125.6
[M+Na]+ 176.98444 134.0
[M-H]- 152.98794 125.7
[M+NH4]+ 172.02904 147.9
[M+K]+ 192.95838 131.3
[M+H-H2O]+ 136.99248 123.6
[M+HCOO]- 198.99342 137.8
[M+CH3COO]- 213.00907 176.7
[M+Na-2H]- 174.96989 128.7
[M]+ 153.99467 128.0
[M]- 153.99577 128.0
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