CID 210050

20886-90-2

Structural Information

Molecular Formula

C₁₅H₂₁N₃OS

SMILES

CCN(CC)CC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1

InChI

InChI=1S/C15H21N3OS/c1-3-18(4-2)9-12-16-14(19)13-10-7-5-6-8-11(10)20-15(13)17-12/h3-9H2,1-2H3,(H,16,17,19)

InChIKey

IQLKRIXPVZJLFY-UHFFFAOYSA-N

Compound name

2-(diethylaminomethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 291.14053 Da
Monoisotopic Mass: 2.7
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]+	292.147806	165.2
[M+Na]+	314.129748	174.0
[M-H]-	290.133254	168.1
[M+NH4]+	309.174353	182.9
[M+K]+	330.103688	169.1
[M+H-H2O]+	274.137790	158.1
[M+HCOO]-	336.138731	179.6
[M+CH3COO]-	350.154381	176.3
[M+Na-2H]-	312.115196	167.6
[M]+	291.13998142	168.5
[M]-	291.14107858	168.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe