CID 1853260

573943-57-4

Structural Information

Molecular Formula
C20H19FN2O2S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)C3=CC=C(C=C3)F)SC4=C2CCCC4
InChI
InChI=1S/C20H19FN2O2S2/c1-2-23-19(25)17-14-5-3-4-6-16(14)27-18(17)22-20(23)26-11-15(24)12-7-9-13(21)10-8-12/h7-10H,2-6,11H2,1H3
InChIKey
HYDZISVPJWLSLK-UHFFFAOYSA-N
Compound name
3-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-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

402.0872 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.09448 189.2
[M+Na]+ 425.07642 199.9
[M-H]- 401.07992 193.7
[M+NH4]+ 420.12102 202.7
[M+K]+ 441.05036 192.1
[M+H-H2O]+ 385.08446 181.3
[M+HCOO]- 447.08540 196.5
[M+CH3COO]- 461.10105 198.6
[M+Na-2H]- 423.06187 188.0
[M]+ 402.08665 194.0
[M]- 402.08775 194.0
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.