CID 13567

Butyl nitrate

Structural Information

Molecular Formula
C4H9NO3
SMILES
CCCCO[N+](=O)[O-]
InChI
InChI=1S/C4H9NO3/c1-2-3-4-8-5(6)7/h2-4H2,1H3
InChIKey
QQHZPQUHCAKSOL-UHFFFAOYSA-N
Compound name
butyl nitrate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

1516
Patents

119.05824 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 120.06552 120.7
[M+Na]+ 142.04746 131.9
[M+NH4]+ 137.09206 128.7
[M+K]+ 158.02140 129.4
[M-H]- 118.05096 121.4
[M+Na-2H]- 140.03291 124.7
[M]+ 119.05769 122.2
[M]- 119.05879 122.2
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