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 154.1
[M+Na]+ 265.10598 162.2
[M-H]- 241.10948 158.9
[M+NH4]+ 260.15058 169.1
[M+K]+ 281.07992 158.3
[M+H-H2O]+ 225.11402 143.6
[M+HCOO]- 287.11496 173.9
[M+CH3COO]- 301.13061 165.7
[M+Na-2H]- 263.09143 155.6
[M]+ 242.11621 152.6
[M]- 242.11731 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.