CID 9589123

Brn 4334526

Structural Information

Molecular Formula
C23H21N3S2
SMILES
C1CCC2=C(C1)C3=C(S2)NC(=S)N(C3C4=CC=CC=C4)/N=C/C5=CC=CC=C5
InChI
InChI=1S/C23H21N3S2/c27-23-25-22-20(18-13-7-8-14-19(18)28-22)21(17-11-5-2-6-12-17)26(23)24-15-16-9-3-1-4-10-16/h1-6,9-12,15,21H,7-8,13-14H2,(H,25,27)/b24-15+
InChIKey
WJMYWXOIERAXET-BUVRLJJBSA-N
Compound name
3-[(E)-benzylideneamino]-4-phenyl-1,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.11768 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.12496 189.3
[M+Na]+ 426.10690 197.0
[M-H]- 402.11040 196.5
[M+NH4]+ 421.15150 201.9
[M+K]+ 442.08084 187.4
[M+H-H2O]+ 386.11494 181.2
[M+HCOO]- 448.11588 196.1
[M+CH3COO]- 462.13153 197.4
[M+Na-2H]- 424.09235 189.4
[M]+ 403.11713 186.4
[M]- 403.11823 186.4
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.