CID 54376918

1-methyl-4-(nitromethyl)cyclohexane

Structural Information

Molecular Formula
C8H15NO2
SMILES
CC1CCC(CC1)C[N+](=O)[O-]
InChI
InChI=1S/C8H15NO2/c1-7-2-4-8(5-3-7)6-9(10)11/h7-8H,2-6H2,1H3
InChIKey
SYPKQQUMZNDEPJ-UHFFFAOYSA-N
Compound name
1-methyl-4-(nitromethyl)cyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

157.11028 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.11756 134.4
[M+Na]+ 180.09950 139.1
[M-H]- 156.10300 137.4
[M+NH4]+ 175.14410 154.6
[M+K]+ 196.07344 134.5
[M+H-H2O]+ 140.10754 133.7
[M+HCOO]- 202.10848 156.2
[M+CH3COO]- 216.12413 171.9
[M+Na-2H]- 178.08495 140.2
[M]+ 157.10973 129.1
[M]- 157.11083 129.1
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