CID 10420013

3-benzyl-3-methylpyrrolidin-2-one

Structural Information

Molecular Formula
C12H15NO
SMILES
CC1(CCNC1=O)CC2=CC=CC=C2
InChI
InChI=1S/C12H15NO/c1-12(7-8-13-11(12)14)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,14)
InChIKey
TUHSXELEIUCENQ-UHFFFAOYSA-N
Compound name
3-benzyl-3-methylpyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

189.11537 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.122646 142.3
[M+Na]+ 212.104588 149.5
[M-H]- 188.108094 146.2
[M+NH4]+ 207.149193 163.5
[M+K]+ 228.078528 145.8
[M+H-H2O]+ 172.112630 135.9
[M+HCOO]- 234.113571 163.0
[M+CH3COO]- 248.129221 178.4
[M+Na-2H]- 210.090036 146.8
[M]+ 189.11482142 138.7
[M]- 189.11591858 138.7
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