CID 3034173

Dithiothymine

Structural Information

Molecular Formula

C₅H₆N₂S₂

SMILES

CC1=CNC(=S)NC1=S

InChI

InChI=1S/C5H6N2S2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)

InChIKey

KQRLVMSUOWYRHL-UHFFFAOYSA-N

Compound name

5-methyl-1H-pyrimidine-2,4-dithione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 70
Patents: 157.99724 Da
Monoisotopic Mass: 0.6
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]+	159.00452	129.1
[M+Na]+	180.98646	141.7
[M+NH4]+	176.03106	137.5
[M+K]+	196.96040	131.9
[M-H]-	156.98996	129.9
[M+Na-2H]-	178.97191	133.6
[M]+	157.99669	131.9
[M]-	157.99779	131.9

Literature stripe

literature stripe

Patent stripe

patents stripe