CID 1860596

477735-13-0

Structural Information

Molecular Formula

C₂₄H₂₂N₄OS

SMILES

CCOC1=CC=C(C=C1)N2C(=NN=C2SC/C=C/C3=CC=CC=C3)C4=CN=CC=C4

InChI

InChI=1S/C24H22N4OS/c1-2-29-22-14-12-21(13-15-22)28-23(20-11-6-16-25-18-20)26-27-24(28)30-17-7-10-19-8-4-3-5-9-19/h3-16,18H,2,17H2,1H3/b10-7+

InChIKey

QXDIWKYIDFXAOI-JXMROGBWSA-N

Compound name

3-[4-(4-ethoxyphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 414.15143 Da
Monoisotopic Mass: 5.0
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]+	415.158706	200.3
[M+Na]+	437.140648	209.0
[M-H]-	413.144154	207.9
[M+NH4]+	432.185253	207.2
[M+K]+	453.114588	199.9
[M+H-H2O]+	397.148690	188.2
[M+HCOO]-	459.149631	215.0
[M+CH3COO]-	473.165281	208.8
[M+Na-2H]-	435.126096	199.9
[M]+	414.15088142	204.0
[M]-	414.15197858	204.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.