CID 3077846

135718-67-1

Structural Information

Molecular Formula

C₁₇H₁₉N₃S₂

SMILES

CSC1=NC2=C(C(N1N)C3=CC=CC=C3)C4=C(S2)CCCC4

InChI

InChI=1S/C17H19N3S2/c1-21-17-19-16-14(12-9-5-6-10-13(12)22-16)15(20(17)18)11-7-3-2-4-8-11/h2-4,7-8,15H,5-6,9-10,18H2,1H3

InChIKey

KRYYTWWDSXXZPL-UHFFFAOYSA-N

Compound name

2-methylsulfanyl-4-phenyl-5,6,7,8-tetrahydro-4H-[1]benzothiolo[2,3-d]pyrimidin-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 329.10205 Da
Monoisotopic Mass: 4.1
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]+	330.109326	169.8
[M+Na]+	352.091268	179.1
[M-H]-	328.094774	174.6
[M+NH4]+	347.135873	186.0
[M+K]+	368.065208	171.8
[M+H-H2O]+	312.099310	163.3
[M+HCOO]-	374.100251	177.4
[M+CH3COO]-	388.115901	179.8
[M+Na-2H]-	350.076716	170.3
[M]+	329.10150142	169.3
[M]-	329.10259858	169.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.