CID 46227379

923010-68-8

Structural Information

Molecular Formula
C13H18N2O4S
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)SC(=C2C(=O)O)N
InChI
InChI=1S/C13H18N2O4S/c1-13(2,3)19-12(18)15-5-4-7-8(6-15)20-10(14)9(7)11(16)17/h4-6,14H2,1-3H3,(H,16,17)
InChIKey
YNNBGBZGUCLCAC-UHFFFAOYSA-N
Compound name
2-amino-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

298.09872 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.10600 167.8
[M+Na]+ 321.08794 174.2
[M+NH4]+ 316.13254 173.3
[M+K]+ 337.06188 172.0
[M-H]- 297.09144 166.2
[M+Na-2H]- 319.07339 167.6
[M]+ 298.09817 168.2
[M]- 298.09927 168.2
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