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 177.3
[M+Na]+ 367.07229 190.0
[M-H]- 343.07579 183.1
[M+NH4]+ 362.11689 191.5
[M+K]+ 383.04623 184.1
[M+H-H2O]+ 327.08033 170.2
[M+HCOO]- 389.08127 193.8
[M+CH3COO]- 403.09692 209.0
[M+Na-2H]- 365.05774 176.9
[M]+ 344.08252 185.4
[M]- 344.08362 185.4
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.