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
1
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]+ 176.12813 139.0
[M+Na]+ 198.11007 148.1
[M+NH4]+ 193.15467 145.7
[M+K]+ 214.08401 146.6
[M-H]- 174.11357 138.5
[M+Na-2H]- 196.09552 140.6
[M]+ 175.12030 139.7
[M]- 175.12140 139.7
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