CID 37824

Qm-1143

Structural Information

Molecular Formula

C₁₅H₂₀N₄S

SMILES

CN1CCN(CC1)C2CCCC3=C2C4=CN=CN=C4S3

InChI

InChI=1S/C15H20N4S/c1-18-5-7-19(8-6-18)12-3-2-4-13-14(12)11-9-16-10-17-15(11)20-13/h9-10,12H,2-8H2,1H3

InChIKey

PSELBYIABOQPOX-UHFFFAOYSA-N

Compound name

5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 288.14087 Da
Monoisotopic Mass: 2.0
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]+	289.148146	165.8
[M+Na]+	311.130088	174.3
[M-H]-	287.133594	168.3
[M+NH4]+	306.174693	180.6
[M+K]+	327.104028	168.5
[M+H-H2O]+	271.138130	156.4
[M+HCOO]-	333.139071	174.6
[M+CH3COO]-	347.154721	175.5
[M+Na-2H]-	309.115536	167.0
[M]+	288.14032142	163.7
[M]-	288.14141858	163.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.