CID 220641

Ethyl 2-nitrohexanoate

Structural Information

Molecular Formula
C8H15NO4
SMILES
CCCCC(C(=O)OCC)[N+](=O)[O-]
InChI
InChI=1S/C8H15NO4/c1-3-5-6-7(9(11)12)8(10)13-4-2/h7H,3-6H2,1-2H3
InChIKey
BOMJMFPCSAPKAO-UHFFFAOYSA-N
Compound name
ethyl 2-nitrohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

189.10011 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.10739 140.9
[M+Na]+ 212.08933 150.1
[M+NH4]+ 207.13393 147.1
[M+K]+ 228.06327 148.8
[M-H]- 188.09283 140.1
[M+Na-2H]- 210.07478 142.5
[M]+ 189.09956 141.5
[M]- 189.10066 141.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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