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

124
Patents

205.11028 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.11756 145.4
[M+Na]+ 228.09950 152.4
[M-H]- 204.10300 149.3
[M+NH4]+ 223.14410 164.1
[M+K]+ 244.07344 149.0
[M+H-H2O]+ 188.10754 138.4
[M+HCOO]- 250.10848 166.2
[M+CH3COO]- 264.12413 182.1
[M+Na-2H]- 226.08495 148.1
[M]+ 205.10973 143.3
[M]- 205.11083 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