CID 3864535

875160-11-5

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₂

SMILES

CCOC(=O)C1=CC(=C(C=C1)N2C=CN=C2)N

InChI

InChI=1S/C12H13N3O2/c1-2-17-12(16)9-3-4-11(10(13)7-9)15-6-5-14-8-15/h3-8H,2,13H2,1H3

InChIKey

VSJNPASXNPFKBZ-UHFFFAOYSA-N

Compound name

ethyl 3-amino-4-imidazol-1-ylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 231.10077 Da
Monoisotopic Mass: 1.2
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]+	232.108046	150.8
[M+Na]+	254.089988	159.1
[M-H]-	230.093494	155.0
[M+NH4]+	249.134593	167.3
[M+K]+	270.063928	156.1
[M+H-H2O]+	214.098030	142.3
[M+HCOO]-	276.098971	174.1
[M+CH3COO]-	290.114621	191.2
[M+Na-2H]-	252.075436	154.2
[M]+	231.10022142	151.5
[M]-	231.10131858	151.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.