CID 5086

Ro 41-1049

Structural Information

Molecular Formula

C₁₂H₁₂FN₃OS

SMILES

C1=CC(=CC(=C1)F)C2=C(N=CS2)C(=O)NCCN

InChI

InChI=1S/C12H12FN3OS/c13-9-3-1-2-8(6-9)11-10(16-7-18-11)12(17)15-5-4-14/h1-3,6-7H,4-5,14H2,(H,15,17)

InChIKey

SCKBPXUWGMKLDM-UHFFFAOYSA-N

Compound name

N-(2-aminoethyl)-5-(3-fluorophenyl)-1,3-thiazole-4-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 58
References: 25
Patents: 265.0685 Da
Monoisotopic Mass: 1.4
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]+	266.07578	155.9
[M+Na]+	288.05772	163.9
[M-H]-	264.06122	160.1
[M+NH4]+	283.10232	172.8
[M+K]+	304.03166	159.1
[M+H-H2O]+	248.06576	147.4
[M+HCOO]-	310.06670	175.1
[M+CH3COO]-	324.08235	197.8
[M+Na-2H]-	286.04317	156.6
[M]+	265.06795	155.3
[M]-	265.06905	155.3

Literature stripe

literature stripe

Patent stripe

patents stripe