CID 14346967

Methyl 4-carbamimidamidobenzoate hydrochloride

Structural Information

Molecular Formula

C₉H₁₁N₃O₂

SMILES

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

InChI

InChI=1S/C9H11N3O2/c1-14-8(13)6-2-4-7(5-3-6)12-9(10)11/h2-5H,1H3,(H4,10,11,12)

InChIKey

MNUVBGMYHJEDJB-UHFFFAOYSA-N

Compound name

methyl 4-(diaminomethylideneamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 79
Patents: 193.08513 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]+	194.09241	141.9
[M+Na]+	216.07435	150.7
[M+NH4]+	211.11895	148.6
[M+K]+	232.04829	146.7
[M-H]-	192.07785	144.2
[M+Na-2H]-	214.05980	147.1
[M]+	193.08458	143.3
[M]-	193.08568	143.3

Literature stripe

literature stripe

Patent stripe

patents stripe