CID 3080437

Brn 3566166

Structural Information

Molecular Formula
C22H18N2S2
SMILES
C1CCC2=C(C1)C3=C(N(C(=S)N=C3S2)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C22H18N2S2/c25-22-23-21-19(17-13-7-8-14-18(17)26-21)20(15-9-3-1-4-10-15)24(22)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2
InChIKey
LYWLZVCQLUCJGE-UHFFFAOYSA-N
Compound name
3,4-diphenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.09116 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.09844 183.7
[M+Na]+ 397.08038 195.5
[M-H]- 373.08388 192.7
[M+NH4]+ 392.12498 198.2
[M+K]+ 413.05432 186.2
[M+H-H2O]+ 357.08842 176.0
[M+HCOO]- 419.08936 193.9
[M+CH3COO]- 433.10501 194.2
[M+Na-2H]- 395.06583 185.4
[M]+ 374.09061 185.7
[M]- 374.09171 185.7
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.