CID 387567

Nsc681524

Structural Information

Molecular Formula

C₁₇H₁₈N₄O₃

SMILES

C1CCC2C(C1)C(=O)N(C2=O)N3C(=NNC3=O)CC4=CC=CC=C4

InChI

InChI=1S/C17H18N4O3/c22-15-12-8-4-5-9-13(12)16(23)21(15)20-14(18-19-17(20)24)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,19,24)

InChIKey

LZKYMKWCDMLTJE-UHFFFAOYSA-N

Compound name

2-(3-benzyl-5-oxo-1H-1,2,4-triazol-4-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 326.13788 Da
Monoisotopic Mass: 1.7
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]+	327.145156	177.0
[M+Na]+	349.127098	185.0
[M-H]-	325.130604	181.6
[M+NH4]+	344.171703	189.1
[M+K]+	365.101038	179.0
[M+H-H2O]+	309.135140	167.1
[M+HCOO]-	371.136081	191.4
[M+CH3COO]-	385.151731	186.3
[M+Na-2H]-	347.112546	174.5
[M]+	326.13733142	173.6
[M]-	326.13842858	173.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.