CID 1034361

586995-78-0

Structural Information

Molecular Formula
C18H18N4OS2
SMILES
CCN1C(=O)C2=C(N=C1SCC3=NC4=CC=CC=C4N3)SC(=C2C)C
InChI
InChI=1S/C18H18N4OS2/c1-4-22-17(23)15-10(2)11(3)25-16(15)21-18(22)24-9-14-19-12-7-5-6-8-13(12)20-14/h5-8H,4,9H2,1-3H3,(H,19,20)
InChIKey
KNQLCJNWGVNUHI-UHFFFAOYSA-N
Compound name
2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.0922 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.09948 185.9
[M+Na]+ 393.08142 202.0
[M+NH4]+ 388.12602 194.0
[M+K]+ 409.05536 193.2
[M-H]- 369.08492 189.2
[M+Na-2H]- 391.06687 191.0
[M]+ 370.09165 190.3
[M]- 370.09275 190.3
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.