CID 5086084

2-(adamantan-1-yl)acetaldehyde

Structural Information

Molecular Formula
C12H18O
SMILES
C1C2CC3CC1CC(C2)(C3)CC=O
InChI
InChI=1S/C12H18O/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h2,9-11H,1,3-8H2
InChIKey
BLQURGBJSSSGAU-UHFFFAOYSA-N
Compound name
2-(1-adamantyl)acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

531
Patents

178.13577 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.14305 141.9
[M+Na]+ 201.12499 144.5
[M-H]- 177.12849 137.5
[M+NH4]+ 196.16959 168.7
[M+K]+ 217.09893 141.2
[M+H-H2O]+ 161.13303 135.9
[M+HCOO]- 223.13397 149.7
[M+CH3COO]- 237.14962 151.3
[M+Na-2H]- 199.11044 153.1
[M]+ 178.13522 141.8
[M]- 178.13632 141.8
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