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: 46
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	145.7
[M+Na]+	230.08999	151.5
[M-H]-	206.09349	149.8
[M+NH4]+	225.13459	163.8
[M+K]+	246.06393	150.4
[M+H-H2O]+	190.09803	138.5
[M+HCOO]-	252.09897	172.1
[M+CH3COO]-	266.11462	194.5
[M+Na-2H]-	228.07544	149.3
[M]+	207.10022	143.9
[M]-	207.10132	143.9

Literature stripe

literature stripe

Patent stripe

patents stripe