CID 4510

Nitroglycerin

Structural Information

Molecular Formula

C₃H₅N₃O₉

SMILES

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

InChI

InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2

InChIKey

SNIOPGDIGTZGOP-UHFFFAOYSA-N

Compound name

1,3-dinitrooxypropan-2-yl nitrate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 13709
References: 68663
Patents: 227.00258 Da
Monoisotopic Mass: 1.6
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]+	228.00986	145.1
[M+Na]+	249.99180	151.0
[M+NH4]+	245.03640	154.1
[M+K]+	265.96574	161.9
[M-H]-	225.99530	141.4
[M+Na-2H]-	247.97725	144.7
[M]+	227.00203	147.2
[M]-	227.00313	147.2

Literature stripe

literature stripe

Patent stripe

patents stripe