CID 10975936

2-nitrocyclooctanone

Structural Information

Molecular Formula
C8H13NO3
SMILES
C1CCCC(=O)C(CC1)[N+](=O)[O-]
InChI
InChI=1S/C8H13NO3/c10-8-6-4-2-1-3-5-7(8)9(11)12/h7H,1-6H2
InChIKey
QSJIVGDXHUYGKK-UHFFFAOYSA-N
Compound name
2-nitrocyclooctan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

171.08954 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.09682 144.1
[M+Na]+ 194.07876 148.1
[M-H]- 170.08226 145.8
[M+NH4]+ 189.12336 152.9
[M+K]+ 210.05270 147.2
[M+H-H2O]+ 154.08680 142.8
[M+HCOO]- 216.08774 153.9
[M+CH3COO]- 230.10339 217.6
[M+Na-2H]- 192.06421 145.1
[M]+ 171.08899 141.6
[M]- 171.09009 141.6
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