CID 45479385

Schembl18285039

Structural Information

Molecular Formula

C₁₃H₂₁N₃O₃

SMILES

C1=CC(=C(C(=C1)O)O)C(=O)NCCCNCCCN

InChI

InChI=1S/C13H21N3O3/c14-6-2-7-15-8-3-9-16-13(19)10-4-1-5-11(17)12(10)18/h1,4-5,15,17-18H,2-3,6-9,14H2,(H,16,19)

InChIKey

OJLWBCJWELTRCV-UHFFFAOYSA-N

Compound name

N-[3-(3-aminopropylamino)propyl]-2,3-dihydroxybenzamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 3
Patents: 267.1583 Da
Monoisotopic Mass: 0.4
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]+	268.165576	161.6
[M+Na]+	290.147518	165.5
[M-H]-	266.151024	161.7
[M+NH4]+	285.192123	175.6
[M+K]+	306.121458	162.2
[M+H-H2O]+	250.155560	154.2
[M+HCOO]-	312.156501	184.0
[M+CH3COO]-	326.172151	201.3
[M+Na-2H]-	288.132966	164.0
[M]+	267.15775142	159.5
[M]-	267.15884858	159.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe