CID 387578

Nsc681535

Structural Information

Molecular Formula
C14H12N4O3
SMILES
CC1=CC(=O)N(C1=O)N2C(=NNC2=O)CC3=CC=CC=C3
InChI
InChI=1S/C14H12N4O3/c1-9-7-12(19)18(13(9)20)17-11(15-16-14(17)21)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,16,21)
InChIKey
MOUAABTXZCJYKF-UHFFFAOYSA-N
Compound name
1-(3-benzyl-5-oxo-1H-1,2,4-triazol-4-yl)-3-methylpyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.09094 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.09822 162.9
[M+Na]+ 307.08016 174.0
[M-H]- 283.08366 168.0
[M+NH4]+ 302.12476 176.3
[M+K]+ 323.05410 168.7
[M+H-H2O]+ 267.08820 153.7
[M+HCOO]- 329.08914 183.0
[M+CH3COO]- 343.10479 174.7
[M+Na-2H]- 305.06561 162.5
[M]+ 284.09039 163.9
[M]- 284.09149 163.9
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.