CID 12200

1,3-dinitroglycerin

Structural Information

Molecular Formula

C₃H₆N₂O₇

SMILES

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

InChI

InChI=1S/C3H6N2O7/c6-3(1-11-4(7)8)2-12-5(9)10/h3,6H,1-2H2

InChIKey

ASIGVDLTBLZXNC-UHFFFAOYSA-N

Compound name

(2-hydroxy-3-nitrooxypropyl) nitrate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 77
References: 357
Patents: 182.0175 Da
Monoisotopic Mass: 0.1
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]+	183.02478	138.5
[M+Na]+	205.00672	145.1
[M+NH4]+	200.05132	147.5
[M+K]+	220.98066	155.4
[M-H]-	181.01022	133.8
[M+Na-2H]-	202.99217	138.3
[M]+	182.01695	140.3
[M]-	182.01805	140.3

Literature stripe

literature stripe

Patent stripe

patents stripe