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
10
Annotation Hits

13739
References

94229
Patents

227.00258 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.009856 169.6
[M+Na]+ 249.991798 175.7
[M-H]- 225.995304 173.4
[M+NH4]+ 245.036403 177.8
[M+K]+ 265.965738 170.7
[M+H-H2O]+ 209.999840 151.0
[M+HCOO]- 272.000781 183.9
[M+CH3COO]- 286.016431 173.5
[M+Na-2H]- 247.977246 167.1
[M]+ 227.00203142 162.1
[M]- 227.00312858 162.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe