CID 721688

3-{3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),4-trien-5-yl}propanoic acid

Structural Information

Molecular Formula
C13H14N2O3S
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)CCC(=O)O
InChI
InChI=1S/C13H14N2O3S/c16-10(17)6-5-9-14-12(18)11-7-3-1-2-4-8(7)19-13(11)15-9/h1-6H2,(H,16,17)(H,14,15,18)
InChIKey
ZUYIZUTYDFCUMM-UHFFFAOYSA-N
Compound name
3-(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

1
References

12
Patents

278.0725 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.079776 159.0
[M+Na]+ 301.061718 168.5
[M-H]- 277.065224 159.5
[M+NH4]+ 296.106323 175.8
[M+K]+ 317.035658 163.0
[M+H-H2O]+ 261.069760 153.1
[M+HCOO]- 323.070701 170.6
[M+CH3COO]- 337.086351 169.8
[M+Na-2H]- 299.047166 161.2
[M]+ 278.07195142 160.8
[M]- 278.07304858 160.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe