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]+ 464.10973 200.5
[M+Na]+ 486.09167 205.4
[M-H]- 462.09517 205.0
[M+NH4]+ 481.13627 208.6
[M+K]+ 502.06561 197.2
[M+H-H2O]+ 446.09971 193.7
[M+HCOO]- 508.10065 202.3
[M+CH3COO]- 522.11630 206.2
[M+Na-2H]- 484.07712 199.1
[M]+ 463.10190 197.4
[M]- 463.10300 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.