CID 1187844

372087-98-4

Structural Information

Molecular Formula
C19H19N3O3S2
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)N)SC4=C3CCCC4
InChI
InChI=1S/C19H19N3O3S2/c1-25-12-8-6-11(7-9-12)22-18(24)16-13-4-2-3-5-14(13)27-17(16)21-19(22)26-10-15(20)23/h6-9H,2-5,10H2,1H3,(H2,20,23)
InChIKey
FOFMJTHCPIVKHQ-UHFFFAOYSA-N
Compound name
2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

401.0868 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.09408 188.4
[M+Na]+ 424.07602 198.1
[M-H]- 400.07952 193.7
[M+NH4]+ 419.12062 201.2
[M+K]+ 440.04996 191.3
[M+H-H2O]+ 384.08406 181.5
[M+HCOO]- 446.08500 197.5
[M+CH3COO]- 460.10065 197.8
[M+Na-2H]- 422.06147 188.9
[M]+ 401.08625 193.6
[M]- 401.08735 193.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.