CID 12415806

1-(4-chlorophenyl)-3-methylbutan-2-one

Structural Information

Molecular Formula
C11H13ClO
SMILES
CC(C)C(=O)CC1=CC=C(C=C1)Cl
InChI
InChI=1S/C11H13ClO/c1-8(2)11(13)7-9-3-5-10(12)6-4-9/h3-6,8H,7H2,1-2H3
InChIKey
AMBVFARIMNOUMI-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-methylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

113
Patents

196.06549 Da
Monoisotopic Mass

3.2
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

No literature data available for this compound.

Patent stripe

patents stripe