CID 1206734

335399-52-5

Structural Information

Molecular Formula
C22H21N3O2S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC=CC4=CC=CC=C43)SC(=C2C)C
InChI
InChI=1S/C22H21N3O2S2/c1-4-25-21(27)19-13(2)14(3)29-20(19)24-22(25)28-12-18(26)23-17-11-7-9-15-8-5-6-10-16(15)17/h5-11H,4,12H2,1-3H3,(H,23,26)
InChIKey
YXLBKLLVBRKKSO-UHFFFAOYSA-N
Compound name
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.1075 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.11478 197.9
[M+Na]+ 446.09672 209.5
[M-H]- 422.10022 204.5
[M+NH4]+ 441.14132 210.6
[M+K]+ 462.07066 201.2
[M+H-H2O]+ 406.10476 190.5
[M+HCOO]- 468.10570 209.1
[M+CH3COO]- 482.12135 207.7
[M+Na-2H]- 444.08217 198.4
[M]+ 423.10695 206.5
[M]- 423.10805 206.5
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.