CID 1051760

763114-61-0

Structural Information

Molecular Formula

C₁₆H₁₆N₆O₂S

SMILES

COC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2N)C3=CN=CC=C3

InChI

InChI=1S/C16H16N6O2S/c1-24-13-6-4-12(5-7-13)19-14(23)10-25-16-21-20-15(22(16)17)11-3-2-8-18-9-11/h2-9H,10,17H2,1H3,(H,19,23)

InChIKey

XEYSQOGXTRSGAK-UHFFFAOYSA-N

Compound name

2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 356.10553 Da
Monoisotopic Mass: 1.5
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]+	357.112806	179.7
[M+Na]+	379.094748	188.1
[M-H]-	355.098254	184.9
[M+NH4]+	374.139353	188.5
[M+K]+	395.068688	182.0
[M+H-H2O]+	339.102790	169.3
[M+HCOO]-	401.103731	196.5
[M+CH3COO]-	415.119381	189.2
[M+Na-2H]-	377.080196	181.4
[M]+	356.10498142	182.2
[M]-	356.10607858	182.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.