CID 17842502

1065065-54-4

Structural Information

Molecular Formula

C₉H₁₁NO₂S

SMILES

CN1CCC2=C(C1)SC(=C2)C(=O)O

InChI

InChI=1S/C9H11NO2S/c1-10-3-2-6-4-7(9(11)12)13-8(6)5-10/h4H,2-3,5H2,1H3,(H,11,12)

InChIKey

ZNPUIIBWQUGLQQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 197.05106 Da
Monoisotopic Mass: -0.9
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]+	198.058336	140.6
[M+Na]+	220.040278	149.0
[M-H]-	196.043784	142.7
[M+NH4]+	215.084883	161.7
[M+K]+	236.014218	146.3
[M+H-H2O]+	180.048320	135.6
[M+HCOO]-	242.049261	154.7
[M+CH3COO]-	256.064911	179.6
[M+Na-2H]-	218.025726	141.6
[M]+	197.05051142	140.8
[M]-	197.05160858	140.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe