CID 4067646

325700-59-2

Structural Information

Molecular Formula
C18H18N2O2S2
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=CC=C4)SCCO
InChI
InChI=1S/C18H18N2O2S2/c21-10-11-23-18-19-16-15(13-8-4-5-9-14(13)24-16)17(22)20(18)12-6-2-1-3-7-12/h1-3,6-7,21H,4-5,8-11H2
InChIKey
NVKRAMBEZLABNV-UHFFFAOYSA-N
Compound name
2-(2-hydroxyethylsulfanyl)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.08096 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.08824 177.2
[M+Na]+ 381.07018 188.0
[M-H]- 357.07368 181.9
[M+NH4]+ 376.11478 192.0
[M+K]+ 397.04412 180.3
[M+H-H2O]+ 341.07822 170.8
[M+HCOO]- 403.07916 186.0
[M+CH3COO]- 417.09481 187.4
[M+Na-2H]- 379.05563 178.9
[M]+ 358.08041 181.5
[M]- 358.08151 181.5
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

No patent data available for this compound.