CID 636970

Camalexin

Structural Information

Molecular Formula

C₁₁H₈N₂S

SMILES

C1=CC=C2C(=C1)C(=CN2)C3=NC=CS3

InChI

InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H

InChIKey

IYODIJVWGPRBGQ-UHFFFAOYSA-N

Compound name

2-(1H-indol-3-yl)-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 322
References: 367
Patents: 200.04082 Da
Monoisotopic Mass: 2.7
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]+	201.04810	139.4
[M+Na]+	223.03004	153.9
[M+NH4]+	218.07464	149.7
[M+K]+	239.00398	147.6
[M-H]-	199.03354	143.3
[M+Na-2H]-	221.01549	147.9
[M]+	200.04027	143.1
[M]-	200.04137	143.1

Literature stripe

literature stripe

Patent stripe

patents stripe