CID 1890090

4-({[3-(4-ethoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}methyl)benzoic acid

Structural Information

Molecular Formula
C26H24N2O4S2
SMILES
CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC4=CC=C(C=C4)C(=O)O)SC5=C3CCCC5
InChI
InChI=1S/C26H24N2O4S2/c1-2-32-19-13-11-18(12-14-19)28-24(29)22-20-5-3-4-6-21(20)34-23(22)27-26(28)33-15-16-7-9-17(10-8-16)25(30)31/h7-14H,2-6,15H2,1H3,(H,30,31)
InChIKey
JEXQAQRYPTUEQY-UHFFFAOYSA-N
Compound name
4-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.11774 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.12502 210.6
[M+Na]+ 515.10696 225.6
[M+NH4]+ 510.15156 218.1
[M+K]+ 531.08090 215.1
[M-H]- 491.11046 216.2
[M+Na-2H]- 513.09241 217.5
[M]+ 492.11719 215.4
[M]- 492.11829 215.4
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.