CID 9571563

Nsc683287

Structural Information

Molecular Formula
C22H22N8O2
SMILES
C1=CC=C(C=C1)CC2=NNC(=O)N2/N=C/CC/C=N/N3C(=O)NN=C3CC4=CC=CC=C4
InChI
InChI=1S/C22H22N8O2/c31-21-27-25-19(15-17-9-3-1-4-10-17)29(21)23-13-7-8-14-24-30-20(26-28-22(30)32)16-18-11-5-2-6-12-18/h1-6,9-14H,7-8,15-16H2,(H,27,31)(H,28,32)/b23-13+,24-14+
InChIKey
RJYXGXIBBTUJFI-RNIAWFEPSA-N
Compound name
3-benzyl-4-[(E)-[(4E)-4-[(3-benzyl-5-oxo-1H-1,2,4-triazol-4-yl)imino]butylidene]amino]-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.18658 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.19386 199.3
[M+Na]+ 453.17580 207.9
[M-H]- 429.17930 206.2
[M+NH4]+ 448.22040 203.3
[M+K]+ 469.14974 198.9
[M+H-H2O]+ 413.18384 185.7
[M+HCOO]- 475.18478 221.2
[M+CH3COO]- 489.20043 207.4
[M+Na-2H]- 451.16125 201.7
[M]+ 430.18603 201.8
[M]- 430.18713 201.8
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.