CID 6518

Pentaerythritol tetranitrate

Structural Information

Molecular Formula
C5H8N4O12
SMILES
C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-]
InChI
InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2
InChIKey
TZRXHJWUDPFEEY-UHFFFAOYSA-N
Compound name
[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

671
References

38938
Patents

316.0139 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.021176 192.6
[M+Na]+ 339.003118 195.1
[M-H]- 315.006624 199.4
[M+NH4]+ 334.047723 202.3
[M+K]+ 354.977058 194.3
[M+H-H2O]+ 299.011160 166.6
[M+HCOO]- 361.012101 204.7
[M+CH3COO]- 375.027751 185.7
[M+Na-2H]- 336.988566 188.8
[M]+ 316.01335142 181.9
[M]- 316.01444858 181.9
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