CID 16102148

Rapalexin a

Structural Information

Molecular Formula

C₁₀H₈N₂OS

SMILES

COC1=CC=CC2=C1C(=CN2)N=C=S

InChI

InChI=1S/C10H8N2OS/c1-13-9-4-2-3-7-10(9)8(5-11-7)12-6-14/h2-5,11H,1H3

InChIKey

DJDFPSQNQFBWJR-UHFFFAOYSA-N

Compound name

3-isothiocyanato-4-methoxy-1H-indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 1
Patents: 204.03574 Da
Monoisotopic Mass: 3.4
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]+	205.043016	140.2
[M+Na]+	227.024958	151.9
[M-H]-	203.028464	144.7
[M+NH4]+	222.069563	161.9
[M+K]+	242.998898	147.2
[M+H-H2O]+	187.033000	134.4
[M+HCOO]-	249.033941	161.8
[M+CH3COO]-	263.049591	184.6
[M+Na-2H]-	225.010406	145.5
[M]+	204.03519142	144.5
[M]-	204.03628858	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe