CID 3034173

2,4-dimercapto-5-methylpyrimidine

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

100
Patents

157.99724 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.00452 124.8
[M+Na]+ 180.98646 135.9
[M-H]- 156.98996 123.8
[M+NH4]+ 176.03106 143.0
[M+K]+ 196.96040 128.9
[M+H-H2O]+ 140.99450 119.7
[M+HCOO]- 202.99544 134.3
[M+CH3COO]- 217.01109 137.3
[M+Na-2H]- 178.97191 126.5
[M]+ 157.99669 122.8
[M]- 157.99779 122.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe