CID 9574952

Nsc683288

Structural Information

Molecular Formula
C24H26N8O2
SMILES
CC1=CC=C(C=C1)CC2=NNC(=O)N2/N=C/CC/C=N/N3C(=O)NN=C3CC4=CC=C(C=C4)C
InChI
InChI=1S/C24H26N8O2/c1-17-5-9-19(10-6-17)15-21-27-29-23(33)31(21)25-13-3-4-14-26-32-22(28-30-24(32)34)16-20-11-7-18(2)8-12-20/h5-14H,3-4,15-16H2,1-2H3,(H,29,33)(H,30,34)/b25-13+,26-14+
InChIKey
BGKNUNBIVVPPQA-BKHCZYBLSA-N
Compound name
3-[(4-methylphenyl)methyl]-4-[(E)-[(4E)-4-[[3-[(4-methylphenyl)methyl]-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

458.21786 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.22514 210.9
[M+Na]+ 481.20708 220.3
[M-H]- 457.21058 218.3
[M+NH4]+ 476.25168 214.3
[M+K]+ 497.18102 210.8
[M+H-H2O]+ 441.21512 197.5
[M+HCOO]- 503.21606 232.0
[M+CH3COO]- 517.23171 218.7
[M+Na-2H]- 479.19253 210.6
[M]+ 458.21731 214.8
[M]- 458.21841 214.8
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.