CID 595939

1,3-dimethyl-5-nitroadamantane

Structural Information

Molecular Formula
C12H19NO2
SMILES
CC12CC3CC(C1)(CC(C3)(C2)[N+](=O)[O-])C
InChI
InChI=1S/C12H19NO2/c1-10-3-9-4-11(2,6-10)8-12(5-9,7-10)13(14)15/h9H,3-8H2,1-2H3
InChIKey
FUZZFPVZJGQAKD-UHFFFAOYSA-N
Compound name
1,3-dimethyl-5-nitroadamantane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

209.14159 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.148866 147.1
[M+Na]+ 232.130808 150.3
[M-H]- 208.134314 142.9
[M+NH4]+ 227.175413 175.5
[M+K]+ 248.104748 143.8
[M+H-H2O]+ 192.138850 145.1
[M+HCOO]- 254.139791 155.3
[M+CH3COO]- 268.155441 189.3
[M+Na-2H]- 230.116256 161.1
[M]+ 209.14104142 146.6
[M]- 209.14213858 146.6
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

No patent data available for this compound.