CID 571825

2,3-diaminobenzoic acid methyl ester

Structural Information

Molecular Formula

C₈H₁₀N₂O₂

SMILES

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

InChI

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

InChIKey

BLJHLOLVEXWHFS-UHFFFAOYSA-N

Compound name

methyl 2,3-diaminobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 704
Patents: 166.07423 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]+	167.08151	133.6
[M+Na]+	189.06345	141.6
[M-H]-	165.06695	137.0
[M+NH4]+	184.10805	153.4
[M+K]+	205.03739	140.1
[M+H-H2O]+	149.07149	127.6
[M+HCOO]-	211.07243	158.9
[M+CH3COO]-	225.08808	182.6
[M+Na-2H]-	187.04890	138.0
[M]+	166.07368	131.8
[M]-	166.07478	131.8

Literature stripe

literature stripe

Patent stripe

patents stripe