CID 53210

75231-23-1

Structural Information

Molecular Formula

C₁₅H₂₃N₃O₅

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)OCCCCN=C(N)N

InChI

InChI=1S/C15H23N3O5/c1-20-11-8-10(9-12(21-2)13(11)22-3)14(19)23-7-5-4-6-18-15(16)17/h8-9H,4-7H2,1-3H3,(H4,16,17,18)

InChIKey

PGYGIKXFLLOCBD-UHFFFAOYSA-N

Compound name

4-(diaminomethylideneamino)butyl 3,4,5-trimethoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 325.16376 Da
Monoisotopic Mass: 0.9
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]+	326.171036	175.7
[M+Na]+	348.152978	180.6
[M-H]-	324.156484	179.5
[M+NH4]+	343.197583	189.2
[M+K]+	364.126918	180.4
[M+H-H2O]+	308.161020	167.1
[M+HCOO]-	370.161961	200.9
[M+CH3COO]-	384.177611	218.9
[M+Na-2H]-	346.138426	175.6
[M]+	325.16321142	180.7
[M]-	325.16430858	180.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.