CID 11446915

1-(4-chlorophenyl)-3-methylbutan-1-one

Structural Information

Molecular Formula
C11H13ClO
SMILES
CC(C)CC(=O)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C11H13ClO/c1-8(2)7-11(13)9-3-5-10(12)6-4-9/h3-6,8H,7H2,1-2H3
InChIKey
SCNNXOZSXWBSSI-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-methylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

196.06549 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.07277 140.2
[M+Na]+ 219.05471 148.4
[M-H]- 195.05821 143.9
[M+NH4]+ 214.09931 160.7
[M+K]+ 235.02865 144.8
[M+H-H2O]+ 179.06275 135.6
[M+HCOO]- 241.06369 158.1
[M+CH3COO]- 255.07934 185.2
[M+Na-2H]- 217.04016 143.9
[M]+ 196.06494 142.8
[M]- 196.06604 142.8
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