CID 65164

M-ibdet

Structural Information

Molecular Formula

C₁₄H₁₈N₄OS

SMILES

CCN(CC)C(=S)N=NC1=C(N(C2=CC=CC=C21)C)O

InChI

InChI=1S/C14H18N4OS/c1-4-18(5-2)14(20)16-15-12-10-8-6-7-9-11(10)17(3)13(12)19/h6-9,19H,4-5H2,1-3H3

InChIKey

XNWXFGJUFDVUDY-UHFFFAOYSA-N

Compound name

1,1-diethyl-3-(2-hydroxy-1-methylindol-3-yl)iminothiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 3
Patents: 290.12012 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]+	291.127396	167.2
[M+Na]+	313.109338	176.1
[M-H]-	289.112844	174.1
[M+NH4]+	308.153943	186.1
[M+K]+	329.083278	173.2
[M+H-H2O]+	273.117380	159.5
[M+HCOO]-	335.118321	190.1
[M+CH3COO]-	349.133971	213.2
[M+Na-2H]-	311.094786	169.7
[M]+	290.11957142	174.0
[M]-	290.12066858	174.0

Literature stripe

literature stripe

Patent stripe

patents stripe