CID 403053

5,6-dimethyl-3h,4h-thieno[2,3-d]pyrimidin-4-one

Structural Information

Molecular Formula
C8H8N2OS
SMILES
CC1=C(SC2=C1C(=O)NC=N2)C
InChI
InChI=1S/C8H8N2OS/c1-4-5(2)12-8-6(4)7(11)9-3-10-8/h3H,1-2H3,(H,9,10,11)
InChIKey
QAFMGDDXMIKGEY-UHFFFAOYSA-N
Compound name
5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

55
Patents

180.03574 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.043016 133.0
[M+Na]+ 203.024958 146.6
[M-H]- 179.028464 135.5
[M+NH4]+ 198.069563 154.4
[M+K]+ 218.998898 142.1
[M+H-H2O]+ 163.033000 127.7
[M+HCOO]- 225.033941 151.3
[M+CH3COO]- 239.049591 147.8
[M+Na-2H]- 201.010406 137.4
[M]+ 180.03519142 137.2
[M]- 180.03628858 137.2
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