CID 381666

Nsc668494

Structural Information

Molecular Formula

C₁₃H₁₄N₄OS

SMILES

C1CCN(C1)C(=S)N=NC2=C(NC3=CC=CC=C32)O

InChI

InChI=1S/C13H14N4OS/c18-12-11(9-5-1-2-6-10(9)14-12)15-16-13(19)17-7-3-4-8-17/h1-2,5-6,14,18H,3-4,7-8H2

InChIKey

MKKGVKPJCXSLAG-UHFFFAOYSA-N

Compound name

N-[(2-hydroxy-1H-indol-3-yl)imino]pyrrolidine-1-carbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 274.08884 Da
Monoisotopic Mass: 3.1
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]+	275.09612	160.3
[M+Na]+	297.07806	168.9
[M-H]-	273.08156	166.3
[M+NH4]+	292.12266	178.8
[M+K]+	313.05200	164.4
[M+H-H2O]+	257.08610	153.1
[M+HCOO]-	319.08704	179.3
[M+CH3COO]-	333.10269	172.2
[M+Na-2H]-	295.06351	161.7
[M]+	274.08829	160.6
[M]-	274.08939	160.6

Literature stripe

literature stripe

Patent stripe

patents stripe