CID 11769302

3750-83-2

Structural Information

Molecular Formula
C8H15NO4
SMILES
CCC(C(CC)OC(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C8H15NO4/c1-4-7(9(11)12)8(5-2)13-6(3)10/h7-8H,4-5H2,1-3H3
InChIKey
LWKNKHVVZLDUEM-UHFFFAOYSA-N
Compound name
4-nitrohexan-3-yl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

189.10011 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.107386 142.2
[M+Na]+ 212.089328 147.6
[M-H]- 188.092834 142.4
[M+NH4]+ 207.133933 161.1
[M+K]+ 228.063268 144.7
[M+H-H2O]+ 172.097370 141.9
[M+HCOO]- 234.098311 164.5
[M+CH3COO]- 248.113961 178.9
[M+Na-2H]- 210.074776 145.4
[M]+ 189.09956142 143.3
[M]- 189.10065858 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

literature stripe

Patent stripe

patents stripe