CID 1387570

477333-49-6

Structural Information

Molecular Formula

C₂₅H₂₄N₄O₄S

SMILES

CCOC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)C3=CC(=C(C=C3)OC)OC)C4=CN=CC=C4

InChI

InChI=1S/C25H24N4O4S/c1-4-33-20-10-8-19(9-11-20)29-24(18-6-5-13-26-15-18)27-28-25(29)34-16-21(30)17-7-12-22(31-2)23(14-17)32-3/h5-15H,4,16H2,1-3H3

InChIKey

DOHADFNTVADBNL-UHFFFAOYSA-N

Compound name

1-(3,4-dimethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 476.15182 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	477.159096	213.9
[M+Na]+	499.141038	222.1
[M-H]-	475.144544	222.3
[M+NH4]+	494.185643	218.1
[M+K]+	515.114978	215.6
[M+H-H2O]+	459.149080	201.7
[M+HCOO]-	521.150021	227.6
[M+CH3COO]-	535.165671	221.7
[M+Na-2H]-	497.126486	211.3
[M]+	476.15127142	222.2
[M]-	476.15236858	222.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.