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

34
Patents

189.11537 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.122646 141.6
[M+Na]+ 212.104588 149.1
[M-H]- 188.108094 146.9
[M+NH4]+ 207.149193 161.8
[M+K]+ 228.078528 146.2
[M+H-H2O]+ 172.112630 134.6
[M+HCOO]- 234.113571 163.7
[M+CH3COO]- 248.129221 182.7
[M+Na-2H]- 210.090036 144.8
[M]+ 189.11482142 139.9
[M]- 189.11591858 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