CID 11160579

6-methoxycamalexin

Structural Information

Molecular Formula

C₁₂H₁₀N₂OS

SMILES

COC1=CC2=C(C=C1)C(=CN2)C3=NC=CS3

InChI

InChI=1S/C12H10N2OS/c1-15-8-2-3-9-10(7-14-11(9)6-8)12-13-4-5-16-12/h2-7,14H,1H3

InChIKey

FGXYYCWDPYDAOS-UHFFFAOYSA-N

Compound name

2-(6-methoxy-1H-indol-3-yl)-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 11
Patents: 230.05139 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]+	231.05867	147.8
[M+Na]+	253.04061	160.2
[M-H]-	229.04411	153.5
[M+NH4]+	248.08521	168.5
[M+K]+	269.01455	155.5
[M+H-H2O]+	213.04865	141.8
[M+HCOO]-	275.04959	167.3
[M+CH3COO]-	289.06524	161.9
[M+Na-2H]-	251.02606	150.5
[M]+	230.05084	152.4
[M]-	230.05194	152.4

Literature stripe

literature stripe

Patent stripe

patents stripe