CID 55690

Isomazole

Structural Information

Molecular Formula

C₁₄H₁₃N₃O₂S

SMILES

COC1=C(C=CC(=C1)S(=O)C)C2=NC3=C(N2)C=NC=C3

InChI

InChI=1S/C14H13N3O2S/c1-19-13-7-9(20(2)18)3-4-10(13)14-16-11-5-6-15-8-12(11)17-14/h3-8H,1-2H3,(H,16,17)

InChIKey

JQUKCPUPFALELS-UHFFFAOYSA-N

Compound name

2-(2-methoxy-4-methylsulfinylphenyl)-3H-imidazo[4,5-c]pyridine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 194
References: 636
Patents: 287.07285 Da
Monoisotopic Mass: 1.3
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]+	288.08013	162.6
[M+Na]+	310.06207	174.4
[M-H]-	286.06557	166.6
[M+NH4]+	305.10667	177.5
[M+K]+	326.03601	168.7
[M+H-H2O]+	270.07011	154.9
[M+HCOO]-	332.07105	178.4
[M+CH3COO]-	346.08670	174.6
[M+Na-2H]-	308.04752	165.4
[M]+	287.07230	167.6
[M]-	287.07340	167.6

Literature stripe

literature stripe

Patent stripe

patents stripe