CID 12822306

1-chloro-3-methyl-3-phenylbutan-2-one

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

196.06549 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.07277 141.0
[M+Na]+ 219.05471 148.9
[M-H]- 195.05821 144.5
[M+NH4]+ 214.09931 161.3
[M+K]+ 235.02865 145.2
[M+H-H2O]+ 179.06275 136.5
[M+HCOO]- 241.06369 158.2
[M+CH3COO]- 255.07934 183.5
[M+Na-2H]- 217.04016 147.2
[M]+ 196.06494 143.3
[M]- 196.06604 143.3
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