CID 385483

Nsc676719

Structural Information

Molecular Formula
C14H17N3O
SMILES
C1CCC(C1)N2C(=NNC2=O)CC3=CC=CC=C3
InChI
InChI=1S/C14H17N3O/c18-14-16-15-13(10-11-6-2-1-3-7-11)17(14)12-8-4-5-9-12/h1-3,6-7,12H,4-5,8-10H2,(H,16,18)
InChIKey
ARXNYDVGIDUSFJ-UHFFFAOYSA-N
Compound name
3-benzyl-4-cyclopentyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.13716 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.14444 155.1
[M+Na]+ 266.12638 162.3
[M-H]- 242.12988 159.7
[M+NH4]+ 261.17098 170.9
[M+K]+ 282.10032 157.5
[M+H-H2O]+ 226.13442 145.6
[M+HCOO]- 288.13536 174.5
[M+CH3COO]- 302.15101 166.3
[M+Na-2H]- 264.11183 155.8
[M]+ 243.13661 151.6
[M]- 243.13771 151.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.