CID 17750399

5-[(tert-butoxy)carbonyl]-4h,5h,6h,7h-thieno[3,2-c]pyridine-2-carboxylic acid

Structural Information

Molecular Formula
C13H17NO4S
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(S2)C(=O)O
InChI
InChI=1S/C13H17NO4S/c1-13(2,3)18-12(17)14-5-4-9-8(7-14)6-10(19-9)11(15)16/h6H,4-5,7H2,1-3H3,(H,15,16)
InChIKey
VYACEHZLOWZZEV-UHFFFAOYSA-N
Compound name
5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

159
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 165.1
[M+Na]+ 306.07705 171.8
[M-H]- 282.08055 166.9
[M+NH4]+ 301.12165 182.6
[M+K]+ 322.05099 169.7
[M+H-H2O]+ 266.08509 160.2
[M+HCOO]- 328.08603 175.9
[M+CH3COO]- 342.10168 194.2
[M+Na-2H]- 304.06250 164.7
[M]+ 283.08728 167.6
[M]- 283.08838 167.6
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