CID 6879982

613248-41-2

Structural Information

Molecular Formula

C₁₇H₁₇N₅O₂S

SMILES

CCOC1=C(C=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=N3)OC

InChI

InChI=1S/C17H17N5O2S/c1-3-24-14-8-7-12(10-15(14)23-2)11-19-22-16(20-21-17(22)25)13-6-4-5-9-18-13/h4-11H,3H2,1-2H3,(H,21,25)/b19-11+

InChIKey

LSIXSRZZYQZBEP-YBFXNURJSA-N

Compound name

4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 355.1103 Da
Monoisotopic Mass: 2.8
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]+	356.117576	182.6
[M+Na]+	378.099518	193.0
[M-H]-	354.103024	188.3
[M+NH4]+	373.144123	192.4
[M+K]+	394.073458	185.8
[M+H-H2O]+	338.107560	172.2
[M+HCOO]-	400.108501	199.7
[M+CH3COO]-	414.124151	192.8
[M+Na-2H]-	376.084966	183.5
[M]+	355.10975142	187.3
[M]-	355.11084858	187.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.