CID 11482916

Methyl 1-((4-chlorophenyl)methyl)-3-methyl-2-oxocyclopentane-1-carboxylate

Structural Information

Molecular Formula
C15H17ClO3
SMILES
CC1CCC(C1=O)(CC2=CC=C(C=C2)Cl)C(=O)OC
InChI
InChI=1S/C15H17ClO3/c1-10-7-8-15(13(10)17,14(18)19-2)9-11-3-5-12(16)6-4-11/h3-6,10H,7-9H2,1-2H3
InChIKey
DCLNQHDBQDTZAT-UHFFFAOYSA-N
Compound name
methyl 1-[(4-chlorophenyl)methyl]-3-methyl-2-oxocyclopentane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

280.0866 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.09388 161.6
[M+Na]+ 303.07582 170.5
[M-H]- 279.07932 168.7
[M+NH4]+ 298.12042 182.5
[M+K]+ 319.04976 166.1
[M+H-H2O]+ 263.08386 156.8
[M+HCOO]- 325.08480 179.2
[M+CH3COO]- 339.10045 196.9
[M+Na-2H]- 301.06127 162.4
[M]+ 280.08605 164.8
[M]- 280.08715 164.8
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