CID 11499

Trolnitrate

Structural Information

Molecular Formula

C₆H₁₂N₄O₉

SMILES

C(CO[N+](=O)[O-])N(CCO[N+](=O)[O-])CCO[N+](=O)[O-]

InChI

InChI=1S/C6H12N4O9/c11-8(12)17-4-1-7(2-5-18-9(13)14)3-6-19-10(15)16/h1-6H2

InChIKey

HWKQNAWCHQMZHK-UHFFFAOYSA-N

Compound name

2-[bis(2-nitrooxyethyl)amino]ethyl nitrate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 25
References: 4688
Patents: 284.06042 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]+	285.067696	195.1
[M+Na]+	307.049638	201.9
[M-H]-	283.053144	200.0
[M+NH4]+	302.094243	204.0
[M+K]+	323.023578	197.1
[M+H-H2O]+	267.057680	175.9
[M+HCOO]-	329.058621	207.6
[M+CH3COO]-	343.074271	188.9
[M+Na-2H]-	305.035086	190.4
[M]+	284.05987142	185.4
[M]-	284.06096858	185.4

Literature stripe

literature stripe

Patent stripe

patents stripe