CID 3052394

5-butylthiopicolinic acid

Structural Information

Molecular Formula

C₁₀H₁₃NO₂S

SMILES

CCCCSC1=CN=C(C=C1)C(=O)O

InChI

InChI=1S/C10H13NO2S/c1-2-3-6-14-8-4-5-9(10(12)13)11-7-8/h4-5,7H,2-3,6H2,1H3,(H,12,13)

InChIKey

XJRSVAUJHIKALQ-UHFFFAOYSA-N

Compound name

5-butylsulfanylpyridine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 211.0667 Da
Monoisotopic Mass: 2.5
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]+	212.07398	144.7
[M+Na]+	234.05592	152.3
[M-H]-	210.05942	145.8
[M+NH4]+	229.10052	162.2
[M+K]+	250.02986	148.9
[M+H-H2O]+	194.06396	138.3
[M+HCOO]-	256.06490	160.6
[M+CH3COO]-	270.08055	183.2
[M+Na-2H]-	232.04137	146.8
[M]+	211.06615	147.7
[M]-	211.06725	147.7

Literature stripe

literature stripe

Patent stripe

patents stripe