CID 4989285

618427-80-8

Structural Information

Molecular Formula
C21H25N3O2S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=C(C=C(C=C3C)C)C)SC(=C2C)C
InChI
InChI=1S/C21H25N3O2S2/c1-7-24-20(26)17-14(5)15(6)28-19(17)23-21(24)27-10-16(25)22-18-12(3)8-11(2)9-13(18)4/h8-9H,7,10H2,1-6H3,(H,22,25)
InChIKey
UNNVCKITVNNYJX-UHFFFAOYSA-N
Compound name
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)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]+ 416.146096 197.1
[M+Na]+ 438.128038 209.1
[M-H]- 414.131544 203.4
[M+NH4]+ 433.172643 209.8
[M+K]+ 454.101978 201.2
[M+H-H2O]+ 398.136080 189.9
[M+HCOO]- 460.137021 208.4
[M+CH3COO]- 474.152671 230.1
[M+Na-2H]- 436.113486 193.3
[M]+ 415.13827142 207.1
[M]- 415.13936858 207.1
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.