CID 94617

1-(4-chlorophenyl)-4,4-dimethyl-3-pentanone

Structural Information

Molecular Formula
C13H17ClO
SMILES
CC(C)(C)C(=O)CCC1=CC=C(C=C1)Cl
InChI
InChI=1S/C13H17ClO/c1-13(2,3)12(15)9-6-10-4-7-11(14)8-5-10/h4-5,7-8H,6,9H2,1-3H3
InChIKey
ILQGIJDYSLHIOX-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-4,4-dimethylpentan-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

120
Patents

224.09679 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.10407 149.7
[M+Na]+ 247.08601 157.8
[M-H]- 223.08951 153.3
[M+NH4]+ 242.13061 169.3
[M+K]+ 263.05995 153.7
[M+H-H2O]+ 207.09405 145.1
[M+HCOO]- 269.09499 166.3
[M+CH3COO]- 283.11064 190.0
[M+Na-2H]- 245.07146 154.2
[M]+ 224.09624 153.1
[M]- 224.09734 153.1
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