CID 6867408

361165-23-3

Structural Information

Molecular Formula
C21H23N5O3S
SMILES
CCN1C(=NN=C1SCC(=O)N/N=C/C2=C(C=C(C=C2)OC)OC)C3=CC=CC=C3
InChI
InChI=1S/C21H23N5O3S/c1-4-26-20(15-8-6-5-7-9-15)24-25-21(26)30-14-19(27)23-22-13-16-10-11-17(28-2)12-18(16)29-3/h5-13H,4,14H2,1-3H3,(H,23,27)/b22-13+
InChIKey
OMQHVKBOARHVEO-LPYMAVHISA-N
Compound name
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.15216 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.15944 201.3
[M+Na]+ 448.14138 208.6
[M-H]- 424.14488 209.0
[M+NH4]+ 443.18598 209.6
[M+K]+ 464.11532 203.0
[M+H-H2O]+ 408.14942 190.1
[M+HCOO]- 470.15036 220.0
[M+CH3COO]- 484.16601 231.3
[M+Na-2H]- 446.12683 201.1
[M]+ 425.15161 208.6
[M]- 425.15271 208.6
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.