CID 1993366

587002-88-8

Structural Information

Molecular Formula
C21H24N2OS2
SMILES
CCN1C(=O)C2=C(N=C1SCC3=C(C=CC(=C3)C)C)SC4=C2CCCC4
InChI
InChI=1S/C21H24N2OS2/c1-4-23-20(24)18-16-7-5-6-8-17(16)26-19(18)22-21(23)25-12-15-11-13(2)9-10-14(15)3/h9-11H,4-8,12H2,1-3H3
InChIKey
CSRDVKLQVAEBTG-UHFFFAOYSA-N
Compound name
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-ethyl-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

384.133 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.14028 188.1
[M+Na]+ 407.12222 199.7
[M-H]- 383.12572 194.3
[M+NH4]+ 402.16682 203.1
[M+K]+ 423.09616 191.7
[M+H-H2O]+ 367.13026 181.2
[M+HCOO]- 429.13120 196.9
[M+CH3COO]- 443.14685 198.4
[M+Na-2H]- 405.10767 186.8
[M]+ 384.13245 194.4
[M]- 384.13355 194.4
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.