CID 645891

95356-55-1

Structural Information

Molecular Formula
C13H14N4O
SMILES
C1CC(=O)N(C1)CC2=NC=NN2C3=CC=CC=C3
InChI
InChI=1S/C13H14N4O/c18-13-7-4-8-16(13)9-12-14-10-15-17(12)11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2
InChIKey
VQUHWQZLHDKXLR-UHFFFAOYSA-N
Compound name
1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

0
Patents

242.11676 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.124036 154.1
[M+Na]+ 265.105978 162.2
[M-H]- 241.109484 158.9
[M+NH4]+ 260.150583 169.1
[M+K]+ 281.079918 158.3
[M+H-H2O]+ 225.114020 143.6
[M+HCOO]- 287.114961 173.9
[M+CH3COO]- 301.130611 165.7
[M+Na-2H]- 263.091426 155.6
[M]+ 242.11621142 152.6
[M]- 242.11730858 152.6
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

No patent data available for this compound.