CID 12430980

1-benzyl-4-methylpyrrolidin-3-one

Structural Information

Molecular Formula
C12H15NO
SMILES
CC1CN(CC1=O)CC2=CC=CC=C2
InChI
InChI=1S/C12H15NO/c1-10-7-13(9-12(10)14)8-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
InChIKey
NSXHIJHCRCPVAS-UHFFFAOYSA-N
Compound name
1-benzyl-4-methylpyrrolidin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

189.11537 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.12265 141.6
[M+Na]+ 212.10459 149.1
[M-H]- 188.10809 146.9
[M+NH4]+ 207.14919 161.8
[M+K]+ 228.07853 146.2
[M+H-H2O]+ 172.11263 134.6
[M+HCOO]- 234.11357 163.7
[M+CH3COO]- 248.12922 182.7
[M+Na-2H]- 210.09004 144.8
[M]+ 189.11482 139.9
[M]- 189.11592 139.9
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