CID 3364666

Db03342

Structural Information

Molecular Formula

C₁₀H₁₄N₄O₃

SMILES

CC(=O)NC1=C(C=C(C=C1)C(=O)O)NC(N)N

InChI

InChI=1S/C10H14N4O3/c1-5(15)13-7-3-2-6(9(16)17)4-8(7)14-10(11)12/h2-4,10,14H,11-12H2,1H3,(H,13,15)(H,16,17)

InChIKey

HIXHCUDMJUERSJ-UHFFFAOYSA-N

Compound name

4-acetamido-3-(diaminomethylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 238.1066 Da
Monoisotopic Mass: -3.3
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]+	239.113876	152.5
[M+Na]+	261.095818	157.0
[M-H]-	237.099324	154.2
[M+NH4]+	256.140423	167.4
[M+K]+	277.069758	155.7
[M+H-H2O]+	221.103860	145.2
[M+HCOO]-	283.104801	175.9
[M+CH3COO]-	297.120451	200.8
[M+Na-2H]-	259.081266	153.5
[M]+	238.10605142	147.4
[M]-	238.10714858	147.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.