CID 537248

Heptyl nitrate

Structural Information

Molecular Formula
C7H15NO3
SMILES
CCCCCCCO[N+](=O)[O-]
InChI
InChI=1S/C7H15NO3/c1-2-3-4-5-6-7-11-8(9)10/h2-7H2,1H3
InChIKey
JYMDZTRYDIQILZ-UHFFFAOYSA-N
Compound name
heptyl nitrate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

678
Patents

161.1052 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.11248 134.1
[M+Na]+ 184.09442 144.7
[M+NH4]+ 179.13902 141.6
[M+K]+ 200.06836 141.4
[M-H]- 160.09792 134.6
[M+Na-2H]- 182.07987 137.3
[M]+ 161.10465 135.4
[M]- 161.10575 135.4
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