CID 1890833

675844-82-3

Structural Information

Molecular Formula

C₁₅H₁₉N₃O₂S

SMILES

CC(C)(C)C(=O)CSC1=NN=C(N1CC=C)C2=CC=CO2

InChI

InChI=1S/C15H19N3O2S/c1-5-8-18-13(11-7-6-9-20-11)16-17-14(18)21-10-12(19)15(2,3)4/h5-7,9H,1,8,10H2,2-4H3

InChIKey

MJMKITAFZAAHIU-UHFFFAOYSA-N

Compound name

1-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 305.1198 Da
Monoisotopic Mass: 2.9
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]+	306.127076	173.1
[M+Na]+	328.109018	183.4
[M-H]-	304.112524	178.1
[M+NH4]+	323.153623	187.6
[M+K]+	344.082958	180.6
[M+H-H2O]+	288.117060	166.0
[M+HCOO]-	350.118001	188.9
[M+CH3COO]-	364.133651	201.8
[M+Na-2H]-	326.094466	171.9
[M]+	305.11925142	181.0
[M]-	305.12034858	181.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.