CID 1978164

573694-85-6

Structural Information

Molecular Formula
C20H20N2O4S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)C3=CC(=C(C=C3)O)O)SC4=C2CCCC4
InChI
InChI=1S/C20H20N2O4S2/c1-2-22-19(26)17-12-5-3-4-6-16(12)28-18(17)21-20(22)27-10-15(25)11-7-8-13(23)14(24)9-11/h7-9,23-24H,2-6,10H2,1H3
InChIKey
ARYVDNDRBGAITD-UHFFFAOYSA-N
Compound name
2-[2-(3,4-dihydroxyphenyl)-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

416.08646 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.09374 191.8
[M+Na]+ 439.07568 201.4
[M-H]- 415.07918 195.2
[M+NH4]+ 434.12028 203.3
[M+K]+ 455.04962 194.1
[M+H-H2O]+ 399.08372 185.8
[M+HCOO]- 461.08466 197.5
[M+CH3COO]- 475.10031 200.4
[M+Na-2H]- 437.06113 191.0
[M]+ 416.08591 197.3
[M]- 416.08701 197.3
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.