CID 10921160

1-chloro-4-phenylbutan-2-one

Structural Information

Molecular Formula
C10H11ClO
SMILES
C1=CC=C(C=C1)CCC(=O)CCl
InChI
InChI=1S/C10H11ClO/c11-8-10(12)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKey
AUXNFZYATAMYJU-UHFFFAOYSA-N
Compound name
1-chloro-4-phenylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

72
Patents

182.04984 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.05712 136.7
[M+Na]+ 205.03906 144.5
[M-H]- 181.04256 140.0
[M+NH4]+ 200.08366 157.4
[M+K]+ 221.01300 140.7
[M+H-H2O]+ 165.04710 131.8
[M+HCOO]- 227.04804 155.8
[M+CH3COO]- 241.06369 180.2
[M+Na-2H]- 203.02451 142.8
[M]+ 182.04929 139.1
[M]- 182.05039 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

literature stripe

Patent stripe

patents stripe