CID 121004132

1485038-22-9

Structural Information

Molecular Formula

C₁₃H₉FN₂OS

SMILES

COC1=CC2=C(C=C1)SC(=N2)C3=CC(=CN=C3)F

InChI

InChI=1S/C13H9FN2OS/c1-17-10-2-3-12-11(5-10)16-13(18-12)8-4-9(14)7-15-6-8/h2-7H,1H3

InChIKey

GNICGMDJBIPMIE-UHFFFAOYSA-N

Compound name

2-(5-fluoropyridin-3-yl)-5-methoxy-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 260.04196 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]+	261.04924	152.7
[M+Na]+	283.03118	165.8
[M-H]-	259.03468	158.1
[M+NH4]+	278.07578	171.0
[M+K]+	299.00512	160.4
[M+H-H2O]+	243.03922	144.5
[M+HCOO]-	305.04016	171.3
[M+CH3COO]-	319.05581	166.3
[M+Na-2H]-	281.01663	156.8
[M]+	260.04141	157.6
[M]-	260.04251	157.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe