CID 150000

2-(butylnitroamino)ethyl nitrate

Structural Information

Molecular Formula
C6H13N3O5
SMILES
CCCCN(CCO[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H13N3O5/c1-2-3-4-7(8(10)11)5-6-14-9(12)13/h2-6H2,1H3
InChIKey
TUIUTESNLKHOHQ-UHFFFAOYSA-N
Compound name
2-[butyl(nitro)amino]ethyl nitrate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

48
Patents

207.08553 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.09281 145.2
[M+Na]+ 230.07475 149.6
[M-H]- 206.07825 181.2
[M+NH4]+ 225.11935 186.2
[M+K]+ 246.04869 143.2
[M+H-H2O]+ 190.08279 148.0
[M+HCOO]- 252.08373 196.0
[M+CH3COO]- 266.09938 181.3
[M+Na-2H]- 228.06020 153.3
[M]+ 207.08498 175.6
[M]- 207.08608 175.6
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