CID 1607001

477735-12-9

Structural Information

Molecular Formula
C26H24N2O2S2
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SC/C=C/C4=CC=CC=C4)SC5=C3CCCC5
InChI
InChI=1S/C26H24N2O2S2/c1-30-20-15-13-19(14-16-20)28-25(29)23-21-11-5-6-12-22(21)32-24(23)27-26(28)31-17-7-10-18-8-3-2-4-9-18/h2-4,7-10,13-16H,5-6,11-12,17H2,1H3/b10-7+
InChIKey
NQLVVDAXYNHGPD-JXMROGBWSA-N
Compound name
3-(4-methoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]sulfanyl-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

460.12793 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.13521 204.3
[M+Na]+ 483.11715 221.1
[M+NH4]+ 478.16175 213.5
[M+K]+ 499.09109 208.1
[M-H]- 459.12065 211.5
[M+Na-2H]- 481.10260 212.9
[M]+ 460.12738 210.0
[M]- 460.12848 210.0
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.