CID 53001

Dazoxiben

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₃

SMILES

C1=CC(=CC=C1C(=O)O)OCCN2C=CN=C2

InChI

InChI=1S/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16)

InChIKey

XQGZSYKGWHUSDH-UHFFFAOYSA-N

Compound name

4-(2-imidazol-1-ylethoxy)benzoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 318
References: 3066
Patents: 232.0848 Da
Monoisotopic Mass: 1.4
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]+	233.09208	149.7
[M+Na]+	255.07402	157.2
[M-H]-	231.07752	152.6
[M+NH4]+	250.11862	165.5
[M+K]+	271.04796	154.4
[M+H-H2O]+	215.08206	141.3
[M+HCOO]-	277.08300	171.2
[M+CH3COO]-	291.09865	186.0
[M+Na-2H]-	253.05947	153.9
[M]+	232.08425	151.2
[M]-	232.08535	151.2

Literature stripe

literature stripe

Patent stripe

patents stripe