CID 796890

Cbdive_005245

Structural Information

Molecular Formula

C₁₄H₁₇N₅O₂S

SMILES

C1COCCN1CN2C3=CC=CC=C3C(=C2O)N=NC(=S)N

InChI

InChI=1S/C14H17N5O2S/c15-14(22)17-16-12-10-3-1-2-4-11(10)19(13(12)20)9-18-5-7-21-8-6-18/h1-4,20H,5-9H2,(H2,15,22)

InChIKey

FEGRRZVWWZWGPB-UHFFFAOYSA-N

Compound name

[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]iminothiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 319.1103 Da
Monoisotopic Mass: 1.7
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]+	320.11758	170.6
[M+Na]+	342.09952	178.0
[M-H]-	318.10302	177.3
[M+NH4]+	337.14412	184.0
[M+K]+	358.07346	174.6
[M+H-H2O]+	302.10756	162.1
[M+HCOO]-	364.10850	188.1
[M+CH3COO]-	378.12415	181.3
[M+Na-2H]-	340.08497	173.6
[M]+	319.10975	171.3
[M]-	319.11085	171.3

Literature stripe

literature stripe

Patent stripe

patents stripe