CID 522216

1,2,4-butanetriol trinitrate

Structural Information

Molecular Formula
C4H7N3O9
SMILES
C(CO[N+](=O)[O-])C(CO[N+](=O)[O-])O[N+](=O)[O-]
InChI
InChI=1S/C4H7N3O9/c8-5(9)14-2-1-4(16-7(12)13)3-15-6(10)11/h4H,1-3H2
InChIKey
RDLIBIDNLZPAQD-UHFFFAOYSA-N
Compound name
1,4-dinitrooxybutan-2-yl nitrate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

614
Patents

241.01823 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.02551 149.0
[M+Na]+ 264.00745 154.8
[M+NH4]+ 259.05205 157.9
[M+K]+ 279.98139 165.5
[M-H]- 240.01095 145.2
[M+Na-2H]- 261.99290 148.2
[M]+ 241.01768 151.0
[M]- 241.01878 151.0
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