CID 135480767

61492-52-2

Structural Information

Molecular Formula

C₁₃H₁₃N₃OS

SMILES

CN=C1NC(=O)C(S1)CC2=CNC3=CC=CC=C32

InChI

InChI=1S/C13H13N3OS/c1-14-13-16-12(17)11(18-13)6-8-7-15-10-5-3-2-4-9(8)10/h2-5,7,11,15H,6H2,1H3,(H,14,16,17)

InChIKey

MGWRCTNSQXXMNF-UHFFFAOYSA-N

Compound name

5-(1H-indol-3-ylmethyl)-2-methylimino-1,3-thiazolidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 259.07794 Da
Monoisotopic Mass: 2.4
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]+	260.08522	157.2
[M+Na]+	282.06716	167.4
[M-H]-	258.07066	162.1
[M+NH4]+	277.11176	176.2
[M+K]+	298.04110	161.5
[M+H-H2O]+	242.07520	150.8
[M+HCOO]-	304.07614	174.7
[M+CH3COO]-	318.09179	169.4
[M+Na-2H]-	280.05261	157.6
[M]+	259.07739	157.5
[M]-	259.07849	157.5

Literature stripe

literature stripe

Patent stripe

patents stripe