CID 9571564

Nsc683289

Structural Information

Molecular Formula
C22H20Cl2N8O2
SMILES
C1=CC(=CC=C1CC2=NNC(=O)N2/N=C/CC/C=N/N3C(=O)NN=C3CC4=CC=C(C=C4)Cl)Cl
InChI
InChI=1S/C22H20Cl2N8O2/c23-17-7-3-15(4-8-17)13-19-27-29-21(33)31(19)25-11-1-2-12-26-32-20(28-30-22(32)34)14-16-5-9-18(24)10-6-16/h3-12H,1-2,13-14H2,(H,29,33)(H,30,34)/b25-11+,26-12+
InChIKey
LYDYHYVCXLUSEP-KOZSXFMUSA-N
Compound name
3-[(4-chlorophenyl)methyl]-4-[(E)-[(4E)-4-[[3-[(4-chlorophenyl)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

498.1086 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.11588 215.3
[M+Na]+ 521.09782 226.0
[M-H]- 497.10132 221.3
[M+NH4]+ 516.14242 218.3
[M+K]+ 537.07176 215.6
[M+H-H2O]+ 481.10586 201.2
[M+HCOO]- 543.10680 226.8
[M+CH3COO]- 557.12245 222.3
[M+Na-2H]- 519.08327 214.3
[M]+ 498.10805 221.4
[M]- 498.10915 221.4
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.