CID 3803002

618427-87-5

Structural Information

Molecular Formula
C21H20N2O4S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)C3=CC4=C(C=C3)OCO4)SC5=C2CCCC5
InChI
InChI=1S/C21H20N2O4S2/c1-2-23-20(25)18-13-5-3-4-6-17(13)29-19(18)22-21(23)28-10-14(24)12-7-8-15-16(9-12)27-11-26-15/h7-9H,2-6,10-11H2,1H3
InChIKey
ZBFFIOVDLMXPAT-UHFFFAOYSA-N
Compound name
2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-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

428.08646 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.09374 195.3
[M+Na]+ 451.07568 206.3
[M-H]- 427.07918 203.9
[M+NH4]+ 446.12028 208.2
[M+K]+ 467.04962 203.1
[M+H-H2O]+ 411.08372 191.2
[M+HCOO]- 473.08466 202.4
[M+CH3COO]- 487.10031 205.5
[M+Na-2H]- 449.06113 194.6
[M]+ 428.08591 204.0
[M]- 428.08701 204.0
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.