CID 645891

Brn 5573998

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]+ 243.12404 155.2
[M+Na]+ 265.10598 167.9
[M+NH4]+ 260.15058 162.3
[M+K]+ 281.07992 165.0
[M-H]- 241.10948 157.9
[M+Na-2H]- 263.09143 163.0
[M]+ 242.11621 157.6
[M]- 242.11731 157.6
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.