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
5
Annotation Hits

77
References

386
Patents

182.0175 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.02478 132.7
[M+Na]+ 205.00672 138.1
[M-H]- 181.01022 158.2
[M+NH4]+ 200.05132 161.9
[M+K]+ 220.98066 131.5
[M+H-H2O]+ 165.01476 136.5
[M+HCOO]- 227.01570 173.4
[M+CH3COO]- 241.03135 166.1
[M+Na-2H]- 202.99217 141.6
[M]+ 182.01695 153.4
[M]- 182.01805 153.4
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