CID 3085766

4-ethylhexyl nitrate

Structural Information

Molecular Formula
C8H17NO3
SMILES
CCC(CC)CCCO[N+](=O)[O-]
InChI
InChI=1S/C8H17NO3/c1-3-8(4-2)6-5-7-12-9(10)11/h8H,3-7H2,1-2H3
InChIKey
KLHMSHJDKRSFCD-UHFFFAOYSA-N
Compound name
4-ethylhexyl nitrate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.12085 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.128126 141.5
[M+Na]+ 198.110068 147.0
[M-H]- 174.113574 141.5
[M+NH4]+ 193.154673 161.1
[M+K]+ 214.084008 143.3
[M+H-H2O]+ 158.118110 141.1
[M+HCOO]- 220.119051 165.3
[M+CH3COO]- 234.134701 177.3
[M+Na-2H]- 196.095516 146.9
[M]+ 175.12030142 143.3
[M]- 175.12139858 143.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.