CID 135612387

Chembl503510

Structural Information

Molecular Formula

C₁₄H₁₈N₄OS

SMILES

CCCCNC(=S)N=NC1=C(NC2=C1C=C(C=C2)C)O

InChI

InChI=1S/C14H18N4OS/c1-3-4-7-15-14(20)18-17-12-10-8-9(2)5-6-11(10)16-13(12)19/h5-6,8,16,19H,3-4,7H2,1-2H3,(H,15,20)

InChIKey

NVSJUJVCHHATJK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 290.12012 Da
Monoisotopic Mass: 4.1
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]+	291.127396	165.6
[M+Na]+	313.109338	174.0
[M-H]-	289.112844	169.5
[M+NH4]+	308.153943	183.1
[M+K]+	329.083278	168.8
[M+H-H2O]+	273.117380	158.3
[M+HCOO]-	335.118321	186.6
[M+CH3COO]-	349.133971	207.5
[M+Na-2H]-	311.094786	168.6
[M]+	290.11957142	169.3
[M]-	290.12066858	169.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.