CID 506067

4-(2-guanidinoethyl)benzoic acid

Structural Information

Molecular Formula

C₁₀H₁₃N₃O₂

SMILES

C1=CC(=CC=C1CCN=C(N)N)C(=O)O

InChI

InChI=1S/C10H13N3O2/c11-10(12)13-6-5-7-1-3-8(4-2-7)9(14)15/h1-4H,5-6H2,(H,14,15)(H4,11,12,13)

InChIKey

NYEQPPGHJFJEQG-UHFFFAOYSA-N

Compound name

4-[2-(diaminomethylideneamino)ethyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 29
Patents: 207.10077 Da
Monoisotopic Mass: 0.8
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]+	208.10805	145.7
[M+Na]+	230.08999	151.0
[M-H]-	206.09349	148.3
[M+NH4]+	225.13459	162.9
[M+K]+	246.06393	149.0
[M+H-H2O]+	190.09803	138.6
[M+HCOO]-	252.09897	170.5
[M+CH3COO]-	266.11462	192.8
[M+Na-2H]-	228.07544	148.8
[M]+	207.10022	142.0
[M]-	207.10132	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe