CID 3075770

Thieno(2,3-d)pyrimidine-1(2h)-acetic acid, 3,4-dihydro-5,6-dimethyl-2,4-dioxo-3-(phenylmethyl)-

Structural Information

Molecular Formula
C17H16N2O4S
SMILES
CC1=C(SC2=C1C(=O)N(C(=O)N2CC(=O)O)CC3=CC=CC=C3)C
InChI
InChI=1S/C17H16N2O4S/c1-10-11(2)24-16-14(10)15(22)18(8-12-6-4-3-5-7-12)17(23)19(16)9-13(20)21/h3-7H,8-9H2,1-2H3,(H,20,21)
InChIKey
VNDAGMFLOVVTRC-UHFFFAOYSA-N
Compound name
2-(3-benzyl-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.08307 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.09035 179.5
[M+Na]+ 367.07229 194.1
[M+NH4]+ 362.11689 185.6
[M+K]+ 383.04623 187.6
[M-H]- 343.07579 181.4
[M+Na-2H]- 365.05774 184.6
[M]+ 344.08252 182.5
[M]- 344.08362 182.5
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.