CID 2766374

Methyl 4-(1h-imidazol-1-yl)benzoate

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₂

SMILES

COC(=O)C1=CC=C(C=C1)N2C=CN=C2

InChI

InChI=1S/C11H10N2O2/c1-15-11(14)9-2-4-10(5-3-9)13-7-6-12-8-13/h2-8H,1H3

InChIKey

KUBBZTZQWIGHFH-UHFFFAOYSA-N

Compound name

methyl 4-imidazol-1-ylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 87
Patents: 202.07423 Da
Monoisotopic Mass: 1.5
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]+	203.081506	142.0
[M+Na]+	225.063448	150.7
[M-H]-	201.066954	146.5
[M+NH4]+	220.108053	160.0
[M+K]+	241.037388	148.5
[M+H-H2O]+	185.071490	133.8
[M+HCOO]-	247.072431	165.2
[M+CH3COO]-	261.088081	182.8
[M+Na-2H]-	223.048896	147.2
[M]+	202.07368142	143.6
[M]-	202.07477858	143.6

Literature stripe

literature stripe

Patent stripe

patents stripe