CID 3032914

3,5,6,7,8,9-hexahydro-2-mercapto-4h-cycloheptapyrimidin-4-one

Structural Information

Molecular Formula
C9H12N2OS
SMILES
C1CCC2=C(CC1)NC(=S)NC2=O
InChI
InChI=1S/C9H12N2OS/c12-8-6-4-2-1-3-5-7(6)10-9(13)11-8/h1-5H2,(H2,10,11,12,13)
InChIKey
XEQFFMYQZILAPT-UHFFFAOYSA-N
Compound name
2-sulfanylidene-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.06703 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.07431 138.8
[M+Na]+ 219.05625 145.4
[M-H]- 195.05975 139.2
[M+NH4]+ 214.10085 154.7
[M+K]+ 235.03019 144.5
[M+H-H2O]+ 179.06429 132.7
[M+HCOO]- 241.06523 149.9
[M+CH3COO]- 255.08088 149.4
[M+Na-2H]- 217.04170 142.1
[M]+ 196.06648 132.1
[M]- 196.06758 132.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.