CID 199999

5445-73-8

Structural Information

Molecular Formula

C₅H₁₀N₂S

SMILES

CSC1=NCCCN1

InChI

InChI=1S/C5H10N2S/c1-8-5-6-3-2-4-7-5/h2-4H2,1H3,(H,6,7)

InChIKey

LNIWJQUFHYHVKX-UHFFFAOYSA-N

Compound name

2-methylsulfanyl-1,4,5,6-tetrahydropyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 235
Patents: 130.05647 Da
Monoisotopic Mass: 0.5
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]+	131.063746	124.7
[M+Na]+	153.045688	131.9
[M-H]-	129.049194	124.0
[M+NH4]+	148.090293	144.0
[M+K]+	169.019628	129.5
[M+H-H2O]+	113.053730	118.5
[M+HCOO]-	175.054671	138.4
[M+CH3COO]-	189.070321	166.0
[M+Na-2H]-	151.031136	129.0
[M]+	130.05592142	121.6
[M]-	130.05701858	121.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe