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 184.3
[M+Na]+ 393.08142 200.5
[M-H]- 369.08492 189.2
[M+NH4]+ 388.12602 199.1
[M+K]+ 409.05536 191.9
[M+H-H2O]+ 353.08946 178.8
[M+HCOO]- 415.09040 195.5
[M+CH3COO]- 429.10605 195.9
[M+Na-2H]- 391.06687 183.1
[M]+ 370.09165 194.2
[M]- 370.09275 194.2
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.