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]+ 158.117556 134.4
[M+Na]+ 180.099498 139.1
[M-H]- 156.103004 137.4
[M+NH4]+ 175.144103 154.6
[M+K]+ 196.073438 134.5
[M+H-H2O]+ 140.107540 133.7
[M+HCOO]- 202.108481 156.2
[M+CH3COO]- 216.124131 171.9
[M+Na-2H]- 178.084946 140.2
[M]+ 157.10973142 129.1
[M]- 157.11082858 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