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

38831
Patents

316.0139 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.02118 192.6
[M+Na]+ 339.00312 195.1
[M-H]- 315.00662 199.4
[M+NH4]+ 334.04772 202.3
[M+K]+ 354.97706 194.3
[M+H-H2O]+ 299.01116 166.6
[M+HCOO]- 361.01210 204.7
[M+CH3COO]- 375.02775 185.7
[M+Na-2H]- 336.98857 188.8
[M]+ 316.01335 181.9
[M]- 316.01445 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.