CID 1272952

477330-60-2

Structural Information

Molecular Formula
C26H22N2O5S2
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)C4=CC5=C(C=C4)OCO5)SC6=C3CCCC6
InChI
InChI=1S/C26H22N2O5S2/c1-31-17-9-7-16(8-10-17)28-25(30)23-18-4-2-3-5-22(18)35-24(23)27-26(28)34-13-19(29)15-6-11-20-21(12-15)33-14-32-20/h6-12H,2-5,13-14H2,1H3
InChIKey
JMSOFAZXNQVFIX-UHFFFAOYSA-N
Compound name
2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-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

506.09702 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.10430 213.7
[M+Na]+ 529.08624 224.0
[M-H]- 505.08974 225.3
[M+NH4]+ 524.13084 222.8
[M+K]+ 545.06018 220.8
[M+H-H2O]+ 489.09428 208.4
[M+HCOO]- 551.09522 220.7
[M+CH3COO]- 565.11087 222.6
[M+Na-2H]- 527.07169 212.5
[M]+ 506.09647 222.9
[M]- 506.09757 222.9
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.