CID 5284553

Erythrityl tetranitrate

Structural Information

Molecular Formula
C4H6N4O12
SMILES
C([C@H]([C@H](CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]
InChI
InChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2/t3-,4+
InChIKey
SNFOERUNNSHUGP-ZXZARUISSA-N
Compound name
[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

61
References

8009
Patents

301.99823 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.005506 184.8
[M+Na]+ 324.987448 188.2
[M-H]- 300.990954 191.7
[M+NH4]+ 320.032053 195.7
[M+K]+ 340.961388 187.0
[M+H-H2O]+ 284.995490 161.3
[M+HCOO]- 346.996431 192.5
[M+CH3COO]- 361.012081 183.9
[M+Na-2H]- 322.972896 182.5
[M]+ 301.99768142 173.6
[M]- 301.99877858 173.6
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