CID 178824

1-benzyl-4-(hydroxymethyl)pyrrolidin-2-one

Structural Information

Molecular Formula
C12H15NO2
SMILES
C1C(CN(C1=O)CC2=CC=CC=C2)CO
InChI
InChI=1S/C12H15NO2/c14-9-11-6-12(15)13(8-11)7-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2
InChIKey
KJNWTBGLUKBKME-UHFFFAOYSA-N
Compound name
1-benzyl-4-(hydroxymethyl)pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

143
Patents

205.11028 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.117556 145.4
[M+Na]+ 228.099498 152.4
[M-H]- 204.103004 149.3
[M+NH4]+ 223.144103 164.1
[M+K]+ 244.073438 149.0
[M+H-H2O]+ 188.107540 138.4
[M+HCOO]- 250.108481 166.2
[M+CH3COO]- 264.124131 182.1
[M+Na-2H]- 226.084946 148.1
[M]+ 205.10973142 143.3
[M]- 205.11082858 143.3
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