CID 72024

Revospirone

Structural Information

Molecular Formula

C₁₈H₂₁N₅O₃S

SMILES

C1CN(CCN1CCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=NC=CC=N4

InChI

InChI=1S/C18H21N5O3S/c24-17-15-5-1-2-6-16(15)27(25,26)23(17)10-4-9-21-11-13-22(14-12-21)18-19-7-3-8-20-18/h1-3,5-8H,4,9-14H2

InChIKey

MPLTZRTXQLNGED-UHFFFAOYSA-N

Compound name

1,1-dioxo-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-benzothiazol-3-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 88
Patents: 387.1365 Da
Monoisotopic Mass: 1.2
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]+	388.143776	190.2
[M+Na]+	410.125718	199.1
[M-H]-	386.129224	194.0
[M+NH4]+	405.170323	199.8
[M+K]+	426.099658	192.8
[M+H-H2O]+	370.133760	179.4
[M+HCOO]-	432.134701	199.2
[M+CH3COO]-	446.150351	198.3
[M+Na-2H]-	408.111166	190.3
[M]+	387.13595142	190.9
[M]-	387.13704858	190.9

Literature stripe

literature stripe

Patent stripe

patents stripe