CID 687726

2-mercapto-6,7-dihydro-3h-cyclopentapyrimidin-4(5h)-one

Structural Information

Molecular Formula
C7H8N2OS
SMILES
C1CC2=C(C1)NC(=S)NC2=O
InChI
InChI=1S/C7H8N2OS/c10-6-4-2-1-3-5(4)8-7(11)9-6/h1-3H2,(H2,8,9,10,11)
InChIKey
BKZNWILEYOKDSL-UHFFFAOYSA-N
Compound name
2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

144
Patents

168.03574 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.043016 131.4
[M+Na]+ 191.024958 142.3
[M-H]- 167.028464 131.4
[M+NH4]+ 186.069563 151.9
[M+K]+ 206.998898 137.0
[M+H-H2O]+ 151.033000 126.3
[M+HCOO]- 213.033941 145.8
[M+CH3COO]- 227.049591 144.4
[M+Na-2H]- 189.010406 134.6
[M]+ 168.03519142 129.5
[M]- 168.03628858 129.5
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