CID 90815843

36274-34-7

Structural Information

Molecular Formula

C₈H₁₀N₂S

SMILES

CSC1=NC=C2CCCC2=N1

InChI

InChI=1S/C8H10N2S/c1-11-8-9-5-6-3-2-4-7(6)10-8/h5H,2-4H2,1H3

InChIKey

IFQZZMKLFMUHRW-UHFFFAOYSA-N

Compound name

2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 166.05647 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]+	167.063746	132.1
[M+Na]+	189.045688	142.1
[M-H]-	165.049194	134.4
[M+NH4]+	184.090293	154.0
[M+K]+	205.019628	139.4
[M+H-H2O]+	149.053730	125.9
[M+HCOO]-	211.054671	148.7
[M+CH3COO]-	225.070321	145.9
[M+Na-2H]-	187.031136	136.3
[M]+	166.05592142	133.8
[M]-	166.05701858	133.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe