CID 3077839

Brn 4340046

Structural Information

Molecular Formula
C24H21N3O3S2
SMILES
C1CCC2=C(C1)C3=C(S2)NC(=S)N(C3C4=CC=CC=C4)NC(=O)C5=CC=CC=C5C(=O)O
InChI
InChI=1S/C24H21N3O3S2/c28-21(15-10-4-5-11-16(15)23(29)30)26-27-20(14-8-2-1-3-9-14)19-17-12-6-7-13-18(17)32-22(19)25-24(27)31/h1-5,8-11,20H,6-7,12-13H2,(H,25,31)(H,26,28)(H,29,30)
InChIKey
GMDGLPZGWSAXOD-UHFFFAOYSA-N
Compound name
2-[(4-phenyl-2-sulfanylidene-1,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.10245 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.109726 200.5
[M+Na]+ 486.091668 205.4
[M-H]- 462.095174 205.0
[M+NH4]+ 481.136273 208.6
[M+K]+ 502.065608 197.2
[M+H-H2O]+ 446.099710 193.7
[M+HCOO]- 508.100651 202.3
[M+CH3COO]- 522.116301 206.2
[M+Na-2H]- 484.077116 199.1
[M]+ 463.10190142 197.4
[M]- 463.10299858 197.4
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.