CID 94032

3,5-dichloropentan-2-one

Structural Information

Molecular Formula
C5H8Cl2O
SMILES
CC(=O)C(CCCl)Cl
InChI
InChI=1S/C5H8Cl2O/c1-4(8)5(7)2-3-6/h5H,2-3H2,1H3
InChIKey
NOSBOKVYSXXKFL-UHFFFAOYSA-N
Compound name
3,5-dichloropentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
Patents

153.99522 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.00250 126.3
[M+Na]+ 176.98444 134.9
[M-H]- 152.98794 126.2
[M+NH4]+ 172.02904 148.6
[M+K]+ 192.95838 131.8
[M+H-H2O]+ 136.99248 124.1
[M+HCOO]- 198.99342 139.4
[M+CH3COO]- 213.00907 175.8
[M+Na-2H]- 174.96989 130.5
[M]+ 153.99467 129.3
[M]- 153.99577 129.3
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