CID 3075768

Thieno(2,3-d)pyrimidine-2,4(1h,3h)-dione, 1-butyl-5,6-dimethyl-3-(phenylmethyl)-

Structural Information

Molecular Formula
C19H22N2O2S
SMILES
CCCCN1C2=C(C(=C(S2)C)C)C(=O)N(C1=O)CC3=CC=CC=C3
InChI
InChI=1S/C19H22N2O2S/c1-4-5-11-20-18-16(13(2)14(3)24-18)17(22)21(19(20)23)12-15-9-7-6-8-10-15/h6-10H,4-5,11-12H2,1-3H3
InChIKey
JNYQAPXBNYFAHF-UHFFFAOYSA-N
Compound name
3-benzyl-1-butyl-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.1402 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.14748 180.6
[M+Na]+ 365.12942 193.6
[M-H]- 341.13292 187.3
[M+NH4]+ 360.17402 196.1
[M+K]+ 381.10336 186.7
[M+H-H2O]+ 325.13746 172.7
[M+HCOO]- 387.13840 198.4
[M+CH3COO]- 401.15405 212.8
[M+Na-2H]- 363.11487 180.1
[M]+ 342.13965 189.6
[M]- 342.14075 189.6
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.