CID 16102149

Rapalexin b

Structural Information

Molecular Formula

C₁₀H₈N₂O₂S

SMILES

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

InChI

InChI=1S/C10H8N2O2S/c1-14-10-8(13)3-2-6-9(10)7(4-11-6)12-5-15/h2-4,11,13H,1H3

InChIKey

RIANPHYYVJUMIF-UHFFFAOYSA-N

Compound name

3-isothiocyanato-4-methoxy-1H-indol-5-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 220.03065 Da
Monoisotopic Mass: 3.1
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]+	221.03793	143.7
[M+Na]+	243.01987	155.5
[M-H]-	219.02337	147.1
[M+NH4]+	238.06447	164.1
[M+K]+	258.99381	150.4
[M+H-H2O]+	203.02791	138.2
[M+HCOO]-	265.02885	163.9
[M+CH3COO]-	279.04450	185.4
[M+Na-2H]-	241.00532	148.0
[M]+	220.03010	147.9
[M]-	220.03120	147.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.