CID 387269

Nsc680866

Structural Information

Molecular Formula
C13H10N4O3
SMILES
C1=CC=C(C=C1)CC2=NNC(=O)N2N3C(=O)C=CC3=O
InChI
InChI=1S/C13H10N4O3/c18-11-6-7-12(19)17(11)16-10(14-15-13(16)20)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,15,20)
InChIKey
IHFILCKJLVMRDT-UHFFFAOYSA-N
Compound name
1-(3-benzyl-5-oxo-1H-1,2,4-triazol-4-yl)pyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.0753 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.08258 158.2
[M+Na]+ 293.06452 168.9
[M-H]- 269.06802 163.0
[M+NH4]+ 288.10912 171.8
[M+K]+ 309.03846 163.8
[M+H-H2O]+ 253.07256 148.8
[M+HCOO]- 315.07350 178.7
[M+CH3COO]- 329.08915 170.1
[M+Na-2H]- 291.04997 159.0
[M]+ 270.07475 158.5
[M]- 270.07585 158.5
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.