CID 86254

3-pentanone, 1,2,4-trichloro-2-methyl-

Structural Information

Molecular Formula
C6H9Cl3O
SMILES
CC(C(=O)C(C)(CCl)Cl)Cl
InChI
InChI=1S/C6H9Cl3O/c1-4(8)5(10)6(2,9)3-7/h4H,3H2,1-2H3
InChIKey
KAUWEMQJFDRELR-UHFFFAOYSA-N
Compound name
1,2,4-trichloro-2-methylpentan-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

201.9719 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.97918 136.3
[M+Na]+ 224.96112 144.9
[M-H]- 200.96462 135.5
[M+NH4]+ 220.00572 156.6
[M+K]+ 240.93506 140.6
[M+H-H2O]+ 184.96916 135.0
[M+HCOO]- 246.97010 142.3
[M+CH3COO]- 260.98575 184.7
[M+Na-2H]- 222.94657 139.6
[M]+ 201.97135 139.1
[M]- 201.97245 139.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe