CID 135524

Methyl 3,4-diaminobenzoate

Structural Information

Molecular Formula

C₈H₁₀N₂O₂

SMILES

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

InChI

InChI=1S/C8H10N2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,9-10H2,1H3

InChIKey

IOPLHGOSNCJOOO-UHFFFAOYSA-N

Compound name

methyl 3,4-diaminobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1647
Patents: 166.07423 Da
Monoisotopic Mass: 0.5
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]+	167.08151	133.8
[M+Na]+	189.06345	144.3
[M+NH4]+	184.10805	141.3
[M+K]+	205.03739	139.9
[M-H]-	165.06695	136.0
[M+Na-2H]-	187.04890	139.3
[M]+	166.07368	135.6
[M]-	166.07478	135.6

Literature stripe

literature stripe

Patent stripe

patents stripe