CID 135522417

Refchem:475280

Structural Information

Molecular Formula
C8H10N2OS
SMILES
CC1=NC2=C(CSCC2)C(=O)N1
InChI
InChI=1S/C8H10N2OS/c1-5-9-7-2-3-12-4-6(7)8(11)10-5/h2-4H2,1H3,(H,9,10,11)
InChIKey
HRYKZAKEAVZGJD-UHFFFAOYSA-N
Compound name
2-methyl-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

94
Patents

182.05139 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.058666 134.4
[M+Na]+ 205.040608 143.7
[M-H]- 181.044114 135.1
[M+NH4]+ 200.085213 153.0
[M+K]+ 221.014548 139.6
[M+H-H2O]+ 165.048650 128.2
[M+HCOO]- 227.049591 147.6
[M+CH3COO]- 241.065241 146.8
[M+Na-2H]- 203.026056 139.5
[M]+ 182.05084142 133.0
[M]- 182.05193858 133.0
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