CID 136169692

Chembl491026

Structural Information

Molecular Formula

C₁₃H₁₆N₄OS

SMILES

CCNC(=S)N=NC1=C(N(C2=C1C=C(C=C2)C)C)O

InChI

InChI=1S/C13H16N4OS/c1-4-14-13(19)16-15-11-9-7-8(2)5-6-10(9)17(3)12(11)18/h5-7,18H,4H2,1-3H3,(H,14,19)

InChIKey

BQBZESHTWUQDOO-UHFFFAOYSA-N

Compound name

1-ethyl-3-(2-hydroxy-1,5-dimethylindol-3-yl)iminothiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 276.1045 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]+	277.111776	162.1
[M+Na]+	299.093718	172.2
[M-H]-	275.097224	168.0
[M+NH4]+	294.138323	181.2
[M+K]+	315.067658	168.1
[M+H-H2O]+	259.101760	155.0
[M+HCOO]-	321.102701	184.8
[M+CH3COO]-	335.118351	208.1
[M+Na-2H]-	297.079166	165.1
[M]+	276.10395142	167.7
[M]-	276.10504858	167.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.