CID 1605692

477332-85-7

Structural Information

Molecular Formula
C24H21FN2O2S2
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC4=CC=C(C=C4)F)SC5=C3CCCC5
InChI
InChI=1S/C24H21FN2O2S2/c1-29-18-12-10-17(11-13-18)27-23(28)21-19-4-2-3-5-20(19)31-22(21)26-24(27)30-14-15-6-8-16(25)9-7-15/h6-13H,2-5,14H2,1H3
InChIKey
MKXYPXXPBVFUCO-UHFFFAOYSA-N
Compound name
2-[(4-fluorophenyl)methylsulfanyl]-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

452.10284 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.11012 202.9
[M+Na]+ 475.09206 214.3
[M-H]- 451.09556 210.6
[M+NH4]+ 470.13666 214.3
[M+K]+ 491.06600 205.5
[M+H-H2O]+ 435.10010 193.7
[M+HCOO]- 497.10104 211.4
[M+CH3COO]- 511.11669 211.9
[M+Na-2H]- 473.07751 202.3
[M]+ 452.10229 208.0
[M]- 452.10339 208.0
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.