CID 388161

Nsc682725

Structural Information

Molecular Formula
C13H10N4O3
SMILES
CC1=CC=C(C=C1)C2=NNC(=O)N2N3C(=O)C=CC3=O
InChI
InChI=1S/C13H10N4O3/c1-8-2-4-9(5-3-8)12-14-15-13(20)17(12)16-10(18)6-7-11(16)19/h2-7H,1H3,(H,15,20)
InChIKey
ZMIQIYOQVFGCMX-UHFFFAOYSA-N
Compound name
1-[3-(4-methylphenyl)-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

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.08258 158.5
[M+Na]+ 293.06452 170.1
[M-H]- 269.06802 163.8
[M+NH4]+ 288.10912 172.5
[M+K]+ 309.03846 165.0
[M+H-H2O]+ 253.07256 149.5
[M+HCOO]- 315.07350 179.0
[M+CH3COO]- 329.08915 170.8
[M+Na-2H]- 291.04997 158.6
[M]+ 270.07475 159.2
[M]- 270.07585 159.2
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.