CID 393897

Nsc696857

Structural Information

Molecular Formula

C₈H₁₇N₃O₂

SMILES

C1CNCCN(CCN1)CC(=O)O

InChI

InChI=1S/C8H17N3O2/c12-8(13)7-11-5-3-9-1-2-10-4-6-11/h9-10H,1-7H2,(H,12,13)

InChIKey

SQWPTEOHBLSZQE-UHFFFAOYSA-N

Compound name

2-(1,4,7-triazonan-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 35
Patents: 187.13208 Da
Monoisotopic Mass: -3.5
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]+	188.13936	190.3
[M+Na]+	210.12130	192.6
[M-H]-	186.12480	190.5
[M+NH4]+	205.16590	190.7
[M+K]+	226.09524	190.3
[M+H-H2O]+	170.12934	182.1
[M+HCOO]-	232.13028	191.5
[M+CH3COO]-	246.14593	192.2
[M+Na-2H]-	208.10675	193.3
[M]+	187.13153	191.0
[M]-	187.13263	191.0

Literature stripe

literature stripe

Patent stripe

patents stripe