CID 3651705

Spl-334

Structural Information

Molecular Formula
C22H15N3O3S2
SMILES
C1=CC=C(C(=C1)CSC2=NC3=C(C(=O)N2CC4=CC=C(C=C4)C(=O)O)SC=C3)C#N
InChI
InChI=1S/C22H15N3O3S2/c23-11-16-3-1-2-4-17(16)13-30-22-24-18-9-10-29-19(18)20(26)25(22)12-14-5-7-15(8-6-14)21(27)28/h1-10H,12-13H2,(H,27,28)
InChIKey
UWWSCLNCHCROLL-UHFFFAOYSA-N
Compound name
4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

5
Patents

433.05548 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.06276 212.0
[M+Na]+ 456.04470 225.2
[M-H]- 432.04820 217.7
[M+NH4]+ 451.08930 220.8
[M+K]+ 472.01864 215.3
[M+H-H2O]+ 416.05274 197.6
[M+HCOO]- 478.05368 219.3
[M+CH3COO]- 492.06933 219.2
[M+Na-2H]- 454.03015 210.0
[M]+ 433.05493 212.6
[M]- 433.05603 212.6
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

patents stripe