CID 3005056

Nsc668492

Structural Information

Molecular Formula

C₁₂H₁₄N₄OS

SMILES

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

InChI

InChI=1S/C12H14N4OS/c1-2-7-13-12(18)16-15-10-8-5-3-4-6-9(8)14-11(10)17/h3-6,14,17H,2,7H2,1H3,(H,13,18)

InChIKey

ZCFOCMSKXQEFJD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 262.08884 Da
Monoisotopic Mass: 3.3
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]+	263.09612	156.2
[M+Na]+	285.07806	164.7
[M-H]-	261.08156	160.1
[M+NH4]+	280.12266	174.6
[M+K]+	301.05200	159.9
[M+H-H2O]+	245.08610	149.0
[M+HCOO]-	307.08704	177.9
[M+CH3COO]-	321.10269	200.3
[M+Na-2H]-	283.06351	160.9
[M]+	262.08829	158.8
[M]-	262.08939	158.8

Literature stripe

literature stripe

Patent stripe

patents stripe