CID 5484182

56932-45-7

Structural Information

Molecular Formula

C₁₀H₁₅N₃O₅

SMILES

C1=CC(=C(C=C1[N+](=O)[O-])N)NC(CO)(CO)CO

InChI

InChI=1S/C10H15N3O5/c11-8-3-7(13(17)18)1-2-9(8)12-10(4-14,5-15)6-16/h1-3,12,14-16H,4-6,11H2

InChIKey

PQJDXVDLMFCBQD-UHFFFAOYSA-N

Compound name

2-(2-amino-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 866
Patents: 257.10117 Da
Monoisotopic Mass: -1.1
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]+	258.108446	150.2
[M+Na]+	280.090388	154.5
[M-H]-	256.093894	149.5
[M+NH4]+	275.134993	163.3
[M+K]+	296.064328	147.8
[M+H-H2O]+	240.098430	148.6
[M+HCOO]-	302.099371	171.5
[M+CH3COO]-	316.115021	186.1
[M+Na-2H]-	278.075836	157.7
[M]+	257.10062142	145.6
[M]-	257.10171858	145.6

Literature stripe

literature stripe

Patent stripe

patents stripe