CID 59897

Brn 5559698

Structural Information

Molecular Formula

C₁₃H₁₀N₂O₂S

SMILES

CC1=C(C(=O)C2=CC=CC=C2O1)C3=CSC(=N3)N

InChI

InChI=1S/C13H10N2O2S/c1-7-11(9-6-18-13(14)15-9)12(16)8-4-2-3-5-10(8)17-7/h2-6H,1H3,(H2,14,15)

InChIKey

JPZBTZITNDQIMR-UHFFFAOYSA-N

Compound name

3-(2-amino-1,3-thiazol-4-yl)-2-methylchromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 258.0463 Da
Monoisotopic Mass: 2.3
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]+	259.053576	153.9
[M+Na]+	281.035518	167.2
[M-H]-	257.039024	162.6
[M+NH4]+	276.080123	172.0
[M+K]+	297.009458	162.9
[M+H-H2O]+	241.043560	147.5
[M+HCOO]-	303.044501	174.7
[M+CH3COO]-	317.060151	168.3
[M+Na-2H]-	279.020966	158.4
[M]+	258.04575142	159.4
[M]-	258.04684858	159.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.