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

156
Patents

283.08783 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.095106 165.1
[M+Na]+ 306.077048 171.8
[M-H]- 282.080554 166.9
[M+NH4]+ 301.121653 182.6
[M+K]+ 322.050988 169.7
[M+H-H2O]+ 266.085090 160.2
[M+HCOO]- 328.086031 175.9
[M+CH3COO]- 342.101681 194.2
[M+Na-2H]- 304.062496 164.7
[M]+ 283.08728142 167.6
[M]- 283.08837858 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