CID 1632791

315695-48-8

Structural Information

Molecular Formula
C20H20N2OS2
SMILES
CN1C(=O)C2=C(N=C1SC/C=C/C3=CC=CC=C3)SC4=C2CCCC4
InChI
InChI=1S/C20H20N2OS2/c1-22-19(23)17-15-11-5-6-12-16(15)25-18(17)21-20(22)24-13-7-10-14-8-3-2-4-9-14/h2-4,7-10H,5-6,11-13H2,1H3/b10-7+
InChIKey
GTFINDOETCRHGZ-JXMROGBWSA-N
Compound name
3-methyl-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

2
References

0
Patents

368.1017 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.10898 183.2
[M+Na]+ 391.09092 194.2
[M-H]- 367.09442 188.9
[M+NH4]+ 386.13552 198.3
[M+K]+ 407.06486 185.7
[M+H-H2O]+ 351.09896 176.1
[M+HCOO]- 413.09990 192.7
[M+CH3COO]- 427.11555 193.4
[M+Na-2H]- 389.07637 183.6
[M]+ 368.10115 187.6
[M]- 368.10225 187.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.