CID 2337

Benzocaine

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

CCOC(=O)C1=CC=C(C=C1)N

InChI

InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3

InChIKey

BLFLLBZGZJTVJG-UHFFFAOYSA-N

Compound name

ethyl 4-aminobenzoate

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 1456
References: 75741
Patents: 165.07898 Da
Monoisotopic Mass: 1.9
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]+	166.086256	133.9
[M+Na]+	188.068198	141.4
[M-H]-	164.071704	137.4
[M+NH4]+	183.112803	154.1
[M+K]+	204.042138	140.1
[M+H-H2O]+	148.076240	128.0
[M+HCOO]-	210.077181	158.6
[M+CH3COO]-	224.092831	179.9
[M+Na-2H]-	186.053646	139.4
[M]+	165.07843142	133.9
[M]-	165.07952858	133.9

Literature stripe

literature stripe

Patent stripe

patents stripe