CID 55906

2'-carbomethoxyphenyl 4-guanidinobenzoate

Structural Information

Molecular Formula

C₁₆H₁₅N₃O₄

SMILES

COC(=O)C1=CC=CC=C1OC(=O)C2=CC=C(C=C2)N=C(N)N

InChI

InChI=1S/C16H15N3O4/c1-22-15(21)12-4-2-3-5-13(12)23-14(20)10-6-8-11(9-7-10)19-16(17)18/h2-9H,1H3,(H4,17,18,19)

InChIKey

QFHVTOHRBHBYIA-UHFFFAOYSA-N

Compound name

methyl 2-[4-(diaminomethylideneamino)benzoyl]oxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 1
Patents: 313.10626 Da
Monoisotopic Mass: 1.6
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]+	314.113536	171.6
[M+Na]+	336.095478	176.7
[M-H]-	312.098984	178.8
[M+NH4]+	331.140083	184.8
[M+K]+	352.069418	175.1
[M+H-H2O]+	296.103520	162.5
[M+HCOO]-	358.104461	197.0
[M+CH3COO]-	372.120111	213.7
[M+Na-2H]-	334.080926	173.2
[M]+	313.10571142	171.3
[M]-	313.10680858	171.3

Literature stripe

literature stripe

Patent stripe

patents stripe