CID 4589694

152714-07-3

Structural Information

Molecular Formula
C10H9ClO
SMILES
C1C(CC1=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C10H9ClO/c11-9-3-1-7(2-4-9)8-5-10(12)6-8/h1-4,8H,5-6H2
InChIKey
QXGIEYARHGBPSL-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)cyclobutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

180.0342 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.041476 127.1
[M+Na]+ 203.023418 136.0
[M-H]- 179.026924 134.0
[M+NH4]+ 198.068023 142.1
[M+K]+ 218.997358 134.8
[M+H-H2O]+ 163.031460 117.6
[M+HCOO]- 225.032401 145.9
[M+CH3COO]- 239.048051 183.2
[M+Na-2H]- 201.008866 133.4
[M]+ 180.03365142 136.8
[M]- 180.03474858 136.8
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