CID 79076

1,2-dinitroglycerin

Structural Information

Molecular Formula

C₃H₆N₂O₇

SMILES

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

InChI

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

InChIKey

GFVHBTOOPNJKLV-UHFFFAOYSA-N

Compound name

(1-hydroxy-3-nitrooxypropan-2-yl) nitrate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 78
References: 548
Patents: 182.0175 Da
Monoisotopic Mass: 0.7
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]+	183.024776	132.7
[M+Na]+	205.006718	138.1
[M-H]-	181.010224	158.2
[M+NH4]+	200.051323	161.9
[M+K]+	220.980658	131.5
[M+H-H2O]+	165.014760	136.5
[M+HCOO]-	227.015701	173.4
[M+CH3COO]-	241.031351	166.1
[M+Na-2H]-	202.992166	141.6
[M]+	182.01695142	153.4
[M]-	182.01804858	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe