CID 61802872

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

Structural Information

Molecular Formula

C₁₆H₁₅NO₄S

SMILES

C1CN(C(C2=C1SC=C2)C(=O)O)C(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C16H15NO4S/c18-15(19)14-12-7-9-22-13(12)6-8-17(14)16(20)21-10-11-4-2-1-3-5-11/h1-5,7,9,14H,6,8,10H2,(H,18,19)

InChIKey

ICMALNSCBVXOHG-UHFFFAOYSA-N

Compound name

5-phenylmethoxycarbonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 317.07217 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	318.079446	171.6
[M+Na]+	340.061388	177.9
[M-H]-	316.064894	176.3
[M+NH4]+	335.105993	187.0
[M+K]+	356.035328	174.1
[M+H-H2O]+	300.069430	164.8
[M+HCOO]-	362.070371	184.5
[M+CH3COO]-	376.086021	199.4
[M+Na-2H]-	338.046836	170.9
[M]+	317.07162142	173.1
[M]-	317.07271858	173.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.