CID 316537

2-(n-benzylcarbamimidamido)acetic acid

Structural Information

Molecular Formula

C₁₀H₁₃N₃O₂

SMILES

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

InChI

InChI=1S/C10H13N3O2/c11-10(12)13(7-9(14)15)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,11,12)(H,14,15)

InChIKey

DRCHOONPCUVLOU-UHFFFAOYSA-N

Compound name

2-[benzyl(carbamimidoyl)amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 207.10077 Da
Monoisotopic Mass: 0.3
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]+	208.108046	146.0
[M+Na]+	230.089988	150.1
[M-H]-	206.093494	148.9
[M+NH4]+	225.134593	163.1
[M+K]+	246.063928	148.9
[M+H-H2O]+	190.098030	138.8
[M+HCOO]-	252.098971	170.4
[M+CH3COO]-	266.114621	193.1
[M+Na-2H]-	228.075436	149.6
[M]+	207.10022142	142.4
[M]-	207.10131858	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe