CID 29701

2-benzoyloxy-ethylguanidine nitrate

Structural Information

Molecular Formula

C₁₀H₁₃N₃O₂

SMILES

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

InChI

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

InChIKey

KQCCRJPQATYJRD-UHFFFAOYSA-N

Compound name

2-(diaminomethylideneamino)ethyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 207.10077 Da
Monoisotopic Mass: 0.7
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	145.5
[M+Na]+	230.089988	150.3
[M-H]-	206.093494	149.2
[M+NH4]+	225.134593	163.2
[M+K]+	246.063928	149.2
[M+H-H2O]+	190.098030	137.9
[M+HCOO]-	252.098971	171.9
[M+CH3COO]-	266.114621	193.3
[M+Na-2H]-	228.075436	149.9
[M]+	207.10022142	143.3
[M]-	207.10131858	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe