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]+ 168.022616 135.1
[M+Na]+ 190.004558 147.5
[M-H]- 166.008064 134.7
[M+NH4]+ 185.049163 151.0
[M+K]+ 205.978498 143.2
[M+H-H2O]+ 150.012600 122.8
[M+HCOO]- 212.013541 147.1
[M+CH3COO]- 226.029191 184.6
[M+Na-2H]- 187.990006 137.8
[M]+ 167.01479142 129.3
[M]- 167.01588858 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.