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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.07945 171.6
[M+Na]+ 340.06139 177.9
[M-H]- 316.06489 176.3
[M+NH4]+ 335.10599 187.0
[M+K]+ 356.03533 174.1
[M+H-H2O]+ 300.06943 164.8
[M+HCOO]- 362.07037 184.5
[M+CH3COO]- 376.08602 199.4
[M+Na-2H]- 338.04684 170.9
[M]+ 317.07162 173.1
[M]- 317.07272 173.1
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

No patent data available for this compound.