CID 389233

106578-02-3

Structural Information

Molecular Formula

C₁₃H₉NO₂S

SMILES

CC1=NC(=CS1)C2=CC3=CC=CC=C3OC2=O

InChI

InChI=1S/C13H9NO2S/c1-8-14-11(7-17-8)10-6-9-4-2-3-5-12(9)16-13(10)15/h2-7H,1H3

InChIKey

XVGKZNSQFDIWRA-UHFFFAOYSA-N

Compound name

3-(2-methyl-1,3-thiazol-4-yl)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 243.0354 Da
Monoisotopic Mass: 3.0
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]+	244.042676	148.9
[M+Na]+	266.024618	162.4
[M-H]-	242.028124	158.0
[M+NH4]+	261.069223	168.1
[M+K]+	281.998558	158.7
[M+H-H2O]+	226.032660	142.8
[M+HCOO]-	288.033601	169.5
[M+CH3COO]-	302.049251	164.0
[M+Na-2H]-	264.010066	154.4
[M]+	243.03485142	155.7
[M]-	243.03594858	155.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe