CID 9675981

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

Structural Information

Molecular Formula
C25H26ClN9O4
SMILES
COC1=C(C=C(C=C1)/C=N/NC(=O)C2=C(N=NN2C3=NON=C3N)CN4CCCC4)COC5=CC=CC=C5Cl
InChI
InChI=1S/C25H26ClN9O4/c1-37-20-9-8-16(12-17(20)15-38-21-7-3-2-6-18(21)26)13-28-30-25(36)22-19(14-34-10-4-5-11-34)29-33-35(22)24-23(27)31-39-32-24/h2-3,6-9,12-13H,4-5,10-11,14-15H2,1H3,(H2,27,31)(H,30,36)/b28-13+
InChIKey
VVZPZDIWTDYKLX-XODNFHPESA-N
Compound name
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.1796 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.18688 220.8
[M+Na]+ 574.16882 227.0
[M-H]- 550.17232 233.0
[M+NH4]+ 569.21342 221.2
[M+K]+ 590.14276 222.4
[M+H-H2O]+ 534.17686 207.4
[M+HCOO]- 596.17780 236.2
[M+CH3COO]- 610.19345 227.5
[M+Na-2H]- 572.15427 217.3
[M]+ 551.17905 227.2
[M]- 551.18015 227.2
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.