CID 9688459

1-(4-amino-1,2,5-oxadiazol-3-yl)-n'-((e)-{4-[(2,4-dichlorobenzyl)oxy]-2-methoxyphenyl}methylidene)-4-(1-pyrrolidinylmethyl)-1h-1,2,3-triazole-5-carbohydrazide

Structural Information

Molecular Formula
C25H25Cl2N9O4
SMILES
COC1=C(C=CC(=C1)OCC2=C(C=C(C=C2)Cl)Cl)/C=N/NC(=O)C3=C(N=NN3C4=NON=C4N)CN5CCCC5
InChI
InChI=1S/C25H25Cl2N9O4/c1-38-21-11-18(39-14-16-4-6-17(26)10-19(16)27)7-5-15(21)12-29-31-25(37)22-20(13-35-8-2-3-9-35)30-34-36(22)24-23(28)32-40-33-24/h4-7,10-12H,2-3,8-9,13-14H2,1H3,(H2,28,32)(H,31,37)/b29-12+
InChIKey
WEFONEXFOOWXCO-XKJRVUDJSA-N
Compound name
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-2-methoxyphenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.1407 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.14798 229.3
[M+Na]+ 608.12992 236.3
[M-H]- 584.13342 240.8
[M+NH4]+ 603.17452 229.2
[M+K]+ 624.10386 231.4
[M+H-H2O]+ 568.13796 215.6
[M+HCOO]- 630.13890 239.4
[M+CH3COO]- 644.15455 235.3
[M+Na-2H]- 606.11537 224.0
[M]+ 585.14015 237.2
[M]- 585.14125 237.2
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.