CID 458855

Ethyl 3,4-diaminobenzoate

Structural Information

Molecular Formula

C₉H₁₂N₂O₂

SMILES

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

InChI

InChI=1S/C9H12N2O2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2,10-11H2,1H3

InChIKey

NUJBTXFFJUGENN-UHFFFAOYSA-N

Compound name

ethyl 3,4-diaminobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 478
Patents: 180.08987 Da
Monoisotopic Mass: 0.9
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]+	181.09715	138.2
[M+Na]+	203.07909	145.8
[M-H]-	179.08259	141.4
[M+NH4]+	198.12369	157.4
[M+K]+	219.05303	144.0
[M+H-H2O]+	163.08713	132.0
[M+HCOO]-	225.08807	163.2
[M+CH3COO]-	239.10372	185.6
[M+Na-2H]-	201.06454	142.1
[M]+	180.08932	136.7
[M]-	180.09042	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe