CID 54392667

4-octanol, 3-nitro-

Structural Information

Molecular Formula
C8H17NO3
SMILES
CCCCC(C(CC)[N+](=O)[O-])O
InChI
InChI=1S/C8H17NO3/c1-3-5-6-8(10)7(4-2)9(11)12/h7-8,10H,3-6H2,1-2H3
InChIKey
VHTJAWFRNGOGMR-UHFFFAOYSA-N
Compound name
3-nitrooctan-4-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

28
Patents

175.12085 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.128126 141.3
[M+Na]+ 198.110068 146.2
[M-H]- 174.113574 139.9
[M+NH4]+ 193.154673 160.1
[M+K]+ 214.084008 142.0
[M+H-H2O]+ 158.118110 141.2
[M+HCOO]- 220.119051 162.6
[M+CH3COO]- 234.134701 175.1
[M+Na-2H]- 196.095516 145.0
[M]+ 175.12030142 140.5
[M]- 175.12139858 140.5
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

patents stripe