CID 135519034

Einecs 227-221-7

Structural Information

Molecular Formula
C7H8N2OS
SMILES
CC1=NC2=C(CSC2)C(=O)N1
InChI
InChI=1S/C7H8N2OS/c1-4-8-6-3-11-2-5(6)7(10)9-4/h2-3H2,1H3,(H,8,9,10)
InChIKey
XBDCXZUSBJYHEP-UHFFFAOYSA-N
Compound name
2-methyl-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

168.03574 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.043016 131.2
[M+Na]+ 191.024958 142.2
[M-H]- 167.028464 132.6
[M+NH4]+ 186.069563 152.5
[M+K]+ 206.998898 138.5
[M+H-H2O]+ 151.033000 125.7
[M+HCOO]- 213.033941 147.0
[M+CH3COO]- 227.049591 144.9
[M+Na-2H]- 189.010406 134.9
[M]+ 168.03519142 131.8
[M]- 168.03628858 131.8
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

patents stripe