CID 59898

104819-36-5

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₂S

SMILES

CC1=CC2=C(C=C1)OC(=C(C2=O)C3=CSC(=N3)N)C

InChI

InChI=1S/C14H12N2O2S/c1-7-3-4-11-9(5-7)13(17)12(8(2)18-11)10-6-19-14(15)16-10/h3-6H,1-2H3,(H2,15,16)

InChIKey

RFOZQYVMHLVABJ-UHFFFAOYSA-N

Compound name

3-(2-amino-1,3-thiazol-4-yl)-2,6-dimethylchromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 272.06195 Da
Monoisotopic Mass: 2.6
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]+	273.069226	158.9
[M+Na]+	295.051168	172.5
[M-H]-	271.054674	167.7
[M+NH4]+	290.095773	176.7
[M+K]+	311.025108	168.0
[M+H-H2O]+	255.059210	152.5
[M+HCOO]-	317.060151	179.2
[M+CH3COO]-	331.075801	173.2
[M+Na-2H]-	293.036616	162.1
[M]+	272.06140142	165.1
[M]-	272.06249858	165.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.