CID 1563279

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

Structural Information

Molecular Formula
C25H21N3O2S2
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC4=CC=C(C=C4)C#N)SC5=C3CCCC5
InChI
InChI=1S/C25H21N3O2S2/c1-30-19-12-10-18(11-13-19)28-24(29)22-20-4-2-3-5-21(20)32-23(22)27-25(28)31-15-17-8-6-16(14-26)7-9-17/h6-13H,2-5,15H2,1H3
InChIKey
WULGZCZHHYBWMR-UHFFFAOYSA-N
Compound name
4-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.1075 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.11478 216.6
[M+Na]+ 482.09672 230.2
[M-H]- 458.10022 223.4
[M+NH4]+ 477.14132 226.3
[M+K]+ 498.07066 218.8
[M+H-H2O]+ 442.10476 202.0
[M+HCOO]- 504.10570 222.6
[M+CH3COO]- 518.12135 223.5
[M+Na-2H]- 480.08217 215.2
[M]+ 459.10695 216.7
[M]- 459.10805 216.7
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.