CID 355131

Nsc608230

Structural Information

Molecular Formula

C₁₂H₉N₃O₂S

SMILES

CC1=CC2=C(C=C1)OC(=CC2=O)C3=NN=C(S3)N

InChI

InChI=1S/C12H9N3O2S/c1-6-2-3-9-7(4-6)8(16)5-10(17-9)11-14-15-12(13)18-11/h2-5H,1H3,(H2,13,15)

InChIKey

KLYPHNQBTMXEKV-UHFFFAOYSA-N

Compound name

2-(5-amino-1,3,4-thiadiazol-2-yl)-6-methylchromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 259.04153 Da
Monoisotopic Mass: 1.7
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]+	260.048806	154.0
[M+Na]+	282.030748	167.7
[M-H]-	258.034254	161.4
[M+NH4]+	277.075353	170.7
[M+K]+	298.004688	163.4
[M+H-H2O]+	242.038790	147.0
[M+HCOO]-	304.039731	173.8
[M+CH3COO]-	318.055381	168.1
[M+Na-2H]-	280.016196	158.7
[M]+	259.04098142	159.6
[M]-	259.04207858	159.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.