CID 714649

219701-24-3

Structural Information

Molecular Formula

C₁₅H₁₅NO₄S

SMILES

CC1=C(C(=C(C(=N1)C)C(=O)OC)C2=CC=CS2)C(=O)OC

InChI

InChI=1S/C15H15NO4S/c1-8-11(14(17)19-3)13(10-6-5-7-21-10)12(9(2)16-8)15(18)20-4/h5-7H,1-4H3

InChIKey

SLZGKILOTAGHIY-UHFFFAOYSA-N

Compound name

dimethyl 2,6-dimethyl-4-thiophen-2-ylpyridine-3,5-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 0
Patents: 305.07217 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]+	306.079446	168.2
[M+Na]+	328.061388	177.8
[M-H]-	304.064894	175.0
[M+NH4]+	323.105993	184.8
[M+K]+	344.035328	175.1
[M+H-H2O]+	288.069430	161.4
[M+HCOO]-	350.070371	185.9
[M+CH3COO]-	364.086021	202.8
[M+Na-2H]-	326.046836	165.7
[M]+	305.07162142	175.9
[M]-	305.07271858	175.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.