CID 37819040

165947-51-3

Structural Information

Molecular Formula
C13H17NO4S
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)SC(=C2)C(=O)O
InChI
InChI=1S/C13H17NO4S/c1-13(2,3)18-12(17)14-5-4-8-6-9(11(15)16)19-10(8)7-14/h6H,4-5,7H2,1-3H3,(H,15,16)
InChIKey
FMXNLUVFVPLYPC-UHFFFAOYSA-N
Compound name
6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

283.08783 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.09511 164.5
[M+Na]+ 306.07705 172.2
[M+NH4]+ 301.12165 170.7
[M+K]+ 322.05099 169.1
[M-H]- 282.08055 162.8
[M+Na-2H]- 304.06250 165.1
[M]+ 283.08728 165.2
[M]- 283.08838 165.2
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

patents stripe