CID 3007412

108664-41-1

Structural Information

Molecular Formula

C₁₀H₉N₃OS

SMILES

C=C(CN1C=NC=N1)C(=O)C2=CSC=C2

InChI

InChI=1S/C10H9N3OS/c1-8(4-13-7-11-6-12-13)10(14)9-2-3-15-5-9/h2-3,5-7H,1,4H2

InChIKey

YLRBFOMSYKGBRT-UHFFFAOYSA-N

Compound name

1-thiophen-3-yl-2-(1,2,4-triazol-1-ylmethyl)prop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 219.04663 Da
Monoisotopic Mass: 1.6
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]+	220.05391	147.1
[M+Na]+	242.03585	157.3
[M-H]-	218.03935	151.4
[M+NH4]+	237.08045	165.6
[M+K]+	258.00979	154.4
[M+H-H2O]+	202.04389	139.4
[M+HCOO]-	264.04483	165.7
[M+CH3COO]-	278.06048	160.3
[M+Na-2H]-	240.02130	147.1
[M]+	219.04608	150.8
[M]-	219.04718	150.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.