CID 4990708

578749-67-4

Structural Information

Molecular Formula
C21H25N3O2S2
SMILES
CCC1=CC=CC(=C1NC(=O)CSC2=NC3=C(C(=C(S3)C)C)C(=O)N2CC)C
InChI
InChI=1S/C21H25N3O2S2/c1-6-15-10-8-9-12(3)18(15)22-16(25)11-27-21-23-19-17(13(4)14(5)28-19)20(26)24(21)7-2/h8-10H,6-7,11H2,1-5H3,(H,22,25)
InChIKey
VLRZSPLSJJYZBA-UHFFFAOYSA-N
Compound name
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-ethyl-6-methylphenyl)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 197.1
[M+Na]+ 438.12804 208.5
[M-H]- 414.13154 203.2
[M+NH4]+ 433.17264 209.7
[M+K]+ 454.10198 200.5
[M+H-H2O]+ 398.13608 189.7
[M+HCOO]- 460.13702 208.6
[M+CH3COO]- 474.15267 228.8
[M+Na-2H]- 436.11349 194.0
[M]+ 415.13827 206.7
[M]- 415.13937 206.7
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.