CID 3000819

52722-54-0

Structural Information

Molecular Formula

C₁₁H₁₂N₄OS

SMILES

CCNC(=S)N=NC1=C(NC2=CC=CC=C21)O

InChI

InChI=1S/C11H12N4OS/c1-2-12-11(17)15-14-9-7-5-3-4-6-8(7)13-10(9)16/h3-6,13,16H,2H2,1H3,(H,12,17)

InChIKey

PMBWNUBZPYYIBK-UHFFFAOYSA-N

Compound name

1-ethyl-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 248.07318 Da
Monoisotopic Mass: 2.8
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]+	249.08046	151.8
[M+Na]+	271.06240	160.8
[M-H]-	247.06590	156.0
[M+NH4]+	266.10700	170.8
[M+K]+	287.03634	156.2
[M+H-H2O]+	231.07044	144.9
[M+HCOO]-	293.07138	173.9
[M+CH3COO]-	307.08703	197.3
[M+Na-2H]-	269.04785	157.0
[M]+	248.07263	154.1
[M]-	248.07373	154.1

Literature stripe

literature stripe

Patent stripe

patents stripe