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
9
Annotation Hits

13739
References

93760
Patents

227.00258 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.00986 169.6
[M+Na]+ 249.99180 175.7
[M-H]- 225.99530 173.4
[M+NH4]+ 245.03640 177.8
[M+K]+ 265.96574 170.7
[M+H-H2O]+ 209.99984 151.0
[M+HCOO]- 272.00078 183.9
[M+CH3COO]- 286.01643 173.5
[M+Na-2H]- 247.97725 167.1
[M]+ 227.00203 162.1
[M]- 227.00313 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.