CID 57744891

83179-00-4

Structural Information

Molecular Formula

C₁₁H₁₁NO₄S

SMILES

CCOC(=O)C1=C(C2=C(C=CS2)N(C1=O)C)O

InChI

InChI=1S/C11H11NO4S/c1-3-16-11(15)7-8(13)9-6(4-5-17-9)12(2)10(7)14/h4-5,13H,3H2,1-2H3

InChIKey

HIPFWNUYTALNMA-UHFFFAOYSA-N

Compound name

ethyl 7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 253.04088 Da
Monoisotopic Mass: 1.6
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]+	254.048156	151.3
[M+Na]+	276.030098	163.4
[M-H]-	252.033604	155.0
[M+NH4]+	271.074703	170.7
[M+K]+	292.004038	160.0
[M+H-H2O]+	236.038140	146.1
[M+HCOO]-	298.039081	169.5
[M+CH3COO]-	312.054731	189.9
[M+Na-2H]-	274.015546	153.0
[M]+	253.04033142	159.2
[M]-	253.04142858	159.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe