CID 98614

5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one

Structural Information

Molecular Formula
C10H10N2OS
SMILES
C1CCC2=C(C1)C3=C(S2)N=CNC3=O
InChI
InChI=1S/C10H10N2OS/c13-9-8-6-3-1-2-4-7(6)14-10(8)12-5-11-9/h5H,1-4H2,(H,11,12,13)
InChIKey
NMMOEJUJKIXUQZ-UHFFFAOYSA-N
Compound name
5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

15
References

130
Patents

206.05139 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.058666 139.3
[M+Na]+ 229.040608 150.6
[M-H]- 205.044114 141.5
[M+NH4]+ 224.085213 160.0
[M+K]+ 245.014548 145.5
[M+H-H2O]+ 189.048650 133.5
[M+HCOO]- 251.049591 154.2
[M+CH3COO]- 265.065241 152.4
[M+Na-2H]- 227.026056 144.8
[M]+ 206.05084142 140.1
[M]- 206.05193858 140.1
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