CID 3071504

137427-77-1

Structural Information

Molecular Formula
C18H24ClNO2
SMILES
CCCC(CCC)C(=O)N1CC(CC1=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C18H24ClNO2/c1-3-5-14(6-4-2)18(22)20-12-15(11-17(20)21)13-7-9-16(19)10-8-13/h7-10,14-15H,3-6,11-12H2,1-2H3
InChIKey
WQICSWQEEGQPNO-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-1-(2-propylpentanoyl)pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

321.14957 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.15685 178.3
[M+Na]+ 344.13879 184.6
[M-H]- 320.14229 182.9
[M+NH4]+ 339.18339 194.0
[M+K]+ 360.11273 179.1
[M+H-H2O]+ 304.14683 171.0
[M+HCOO]- 366.14777 192.1
[M+CH3COO]- 380.16342 207.7
[M+Na-2H]- 342.12424 174.7
[M]+ 321.14902 180.6
[M]- 321.15012 180.6
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