CID 215082

Ur 69

Structural Information

Molecular Formula

C₁₃H₁₇N₃O₂

SMILES

CCC(CC)N1C(=O)NC(=O)N1C2=CC=CC=C2

InChI

InChI=1S/C13H17N3O2/c1-3-10(4-2)15-12(17)14-13(18)16(15)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3,(H,14,17,18)

InChIKey

XXTNQLFPGKIDCY-UHFFFAOYSA-N

Compound name

1-pentan-3-yl-2-phenyl-1,2,4-triazolidine-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 247.13208 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	248.139356	155.5
[M+Na]+	270.121298	165.0
[M-H]-	246.124804	157.7
[M+NH4]+	265.165903	170.2
[M+K]+	286.095238	160.5
[M+H-H2O]+	230.129340	146.9
[M+HCOO]-	292.130281	175.3
[M+CH3COO]-	306.145931	191.4
[M+Na-2H]-	268.106746	157.6
[M]+	247.13153142	156.7
[M]-	247.13262858	156.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe