CID 32467

P-guanidinobenzoic acid ethyl ester hydrochloride

Structural Information

Molecular Formula

C₁₀H₁₃N₃O₂

SMILES

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

InChI

InChI=1S/C10H13N3O2/c1-2-15-9(14)7-3-5-8(6-4-7)13-10(11)12/h3-6H,2H2,1H3,(H4,11,12,13)

InChIKey

WCBGYTIRMLODMA-UHFFFAOYSA-N

Compound name

ethyl 4-(diaminomethylideneamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 207.10077 Da
Monoisotopic Mass: 1.3
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]+	208.10805	146.4
[M+Na]+	230.08999	155.0
[M+NH4]+	225.13459	152.9
[M+K]+	246.06393	150.7
[M-H]-	206.09349	148.6
[M+Na-2H]-	228.07544	151.3
[M]+	207.10022	147.7
[M]-	207.10132	147.7

Literature stripe

literature stripe

Patent stripe

patents stripe