CID 3265763

Chembl505184

Structural Information

Molecular Formula

C₁₆H₁₄N₄OS

SMILES

CC1=CC2=C(C=C1)NC(=C2N=NC(=S)NC3=CC=CC=C3)O

InChI

InChI=1S/C16H14N4OS/c1-10-7-8-13-12(9-10)14(15(21)18-13)19-20-16(22)17-11-5-3-2-4-6-11/h2-9,18,21H,1H3,(H,17,22)

InChIKey

GYOJAIYPRNPGQF-UHFFFAOYSA-N

Compound name

1-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-phenylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 310.08884 Da
Monoisotopic Mass: 4.4
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]+	311.09612	168.5
[M+Na]+	333.07806	177.6
[M-H]-	309.08156	175.9
[M+NH4]+	328.12266	184.8
[M+K]+	349.05200	171.4
[M+H-H2O]+	293.08610	160.6
[M+HCOO]-	355.08704	190.5
[M+CH3COO]-	369.10269	180.3
[M+Na-2H]-	331.06351	173.3
[M]+	310.08829	170.7
[M]-	310.08939	170.7

Literature stripe

literature stripe

Patent stripe

patents stripe