CID 703281

357618-26-9

Structural Information

Molecular Formula
C16H14N2O2S
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)C4=CC(=CC=C4)O
InChI
InChI=1S/C16H14N2O2S/c19-10-5-3-4-9(8-10)14-17-15(20)13-11-6-1-2-7-12(11)21-16(13)18-14/h3-5,8,19H,1-2,6-7H2,(H,17,18,20)
InChIKey
YEBWEMIJOWUBEM-UHFFFAOYSA-N
Compound name
2-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

298.0776 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.08488 164.7
[M+Na]+ 321.06682 179.8
[M+NH4]+ 316.11142 173.8
[M+K]+ 337.04076 171.8
[M-H]- 297.07032 168.5
[M+Na-2H]- 319.05227 171.3
[M]+ 298.07705 168.5
[M]- 298.07815 168.5
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