CID 9571526

Nsc678481

Structural Information

Molecular Formula
C20H18N8O2
SMILES
C1=CC=C(C=C1)C2=NNC(=O)N2/N=C/CC/C=N/N3C(=O)NN=C3C4=CC=CC=C4
InChI
InChI=1S/C20H18N8O2/c29-19-25-23-17(15-9-3-1-4-10-15)27(19)21-13-7-8-14-22-28-18(24-26-20(28)30)16-11-5-2-6-12-16/h1-6,9-14H,7-8H2,(H,25,29)(H,26,30)/b21-13+,22-14+
InChIKey
JIZNRIXKUBOICV-JFMUQQRKSA-N
Compound name
4-[(E)-[(4E)-4-[(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)imino]butylidene]amino]-3-phenyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.15527 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.16255 191.6
[M+Na]+ 425.14449 201.1
[M-H]- 401.14799 198.8
[M+NH4]+ 420.18909 196.7
[M+K]+ 441.11843 192.4
[M+H-H2O]+ 385.15253 178.3
[M+HCOO]- 447.15347 214.1
[M+CH3COO]- 461.16912 200.5
[M+Na-2H]- 423.12994 194.9
[M]+ 402.15472 193.4
[M]- 402.15582 193.4
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.