CID 136552

1,3,5-trimethyladamantane

Structural Information

Molecular Formula
C13H22
SMILES
CC12CC3CC(C1)(CC(C3)(C2)C)C
InChI
InChI=1S/C13H22/c1-11-4-10-5-12(2,7-11)9-13(3,6-10)8-11/h10H,4-9H2,1-3H3
InChIKey
WCACLGXPFTYVEL-UHFFFAOYSA-N
Compound name
1,3,5-trimethyladamantane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

266
Patents

178.17215 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.179426 147.6
[M+Na]+ 201.161368 152.1
[M-H]- 177.164874 143.8
[M+NH4]+ 196.205973 178.4
[M+K]+ 217.135308 148.1
[M+H-H2O]+ 161.169410 140.6
[M+HCOO]- 223.170351 154.5
[M+CH3COO]- 237.186001 157.3
[M+Na-2H]- 199.146816 159.2
[M]+ 178.17160142 147.7
[M]- 178.17269858 147.7
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