CID 12800

1,3-dimethyladamantane

Structural Information

Molecular Formula
C12H20
SMILES
CC12CC3CC(C1)CC(C3)(C2)C
InChI
InChI=1S/C12H20/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11/h9-10H,3-8H2,1-2H3
InChIKey
CWNOIUTVJRWADX-UHFFFAOYSA-N
Compound name
1,3-dimethyladamantane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2027
Patents

164.1565 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.16378 142.2
[M+Na]+ 187.14572 145.9
[M-H]- 163.14922 138.3
[M+NH4]+ 182.19032 171.7
[M+K]+ 203.11966 142.3
[M+H-H2O]+ 147.15376 135.8
[M+HCOO]- 209.15470 149.6
[M+CH3COO]- 223.17035 152.0
[M+Na-2H]- 185.13117 153.7
[M]+ 164.15595 141.6
[M]- 164.15705 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