CID 2043398

618427-77-3

Structural Information

Molecular Formula
C21H25N3O2S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC=CC=C3C(C)C)SC(=C2C)C
InChI
InChI=1S/C21H25N3O2S2/c1-6-24-20(26)18-13(4)14(5)28-19(18)23-21(24)27-11-17(25)22-16-10-8-7-9-15(16)12(2)3/h7-10,12H,6,11H2,1-5H3,(H,22,25)
InChIKey
WTGBHNVTBAHGJW-UHFFFAOYSA-N
Compound name
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.13882 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.14610 196.9
[M+Na]+ 438.12804 207.1
[M-H]- 414.13154 202.7
[M+NH4]+ 433.17264 209.1
[M+K]+ 454.10198 199.7
[M+H-H2O]+ 398.13608 189.5
[M+HCOO]- 460.13702 207.3
[M+CH3COO]- 474.15267 228.4
[M+Na-2H]- 436.11349 193.6
[M]+ 415.13827 205.6
[M]- 415.13937 205.6
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.