CID 4095239

3-(7-methyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)propanoic acid

Structural Information

Molecular Formula
C14H16N2O3S
SMILES
CC1CCC2=C(C1)SC3=C2C(=O)NC(=N3)CCC(=O)O
InChI
InChI=1S/C14H16N2O3S/c1-7-2-3-8-9(6-7)20-14-12(8)13(19)15-10(16-14)4-5-11(17)18/h7H,2-6H2,1H3,(H,17,18)(H,15,16,19)
InChIKey
VDFFHFONVBJIEH-UHFFFAOYSA-N
Compound name
3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.08817 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.09545 165.0
[M+Na]+ 315.07739 176.5
[M+NH4]+ 310.12199 172.1
[M+K]+ 331.05133 170.7
[M-H]- 291.08089 164.9
[M+Na-2H]- 313.06284 166.9
[M]+ 292.08762 166.8
[M]- 292.08872 166.8
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.