CID 7063856

6-methyl-2-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C6H5N3OS
SMILES
CC1=C(C(=S)NC(=O)N1)C#N
InChI
InChI=1S/C6H5N3OS/c1-3-4(2-7)5(11)9-6(10)8-3/h1H3,(H2,8,9,10,11)
InChIKey
XFXJWXSWIRRHQW-UHFFFAOYSA-N
Compound name
6-methyl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

167.01534 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.02262 135.1
[M+Na]+ 190.00456 147.5
[M-H]- 166.00806 134.7
[M+NH4]+ 185.04916 151.0
[M+K]+ 205.97850 143.2
[M+H-H2O]+ 150.01260 122.8
[M+HCOO]- 212.01354 147.1
[M+CH3COO]- 226.02919 184.6
[M+Na-2H]- 187.99001 137.8
[M]+ 167.01479 129.3
[M]- 167.01589 129.3
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

No patent data available for this compound.