CID 123221

1-adamantaneacetic acid

Structural Information

Molecular Formula
C12H18O2
SMILES
C1C2CC3CC1CC(C2)(C3)CC(=O)O
InChI
InChI=1S/C12H18O2/c13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,13,14)
InChIKey
AOTQGWFNFTVXNQ-UHFFFAOYSA-N
Compound name
2-(1-adamantyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

23
References

3814
Patents

194.13068 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.13796 146.3
[M+Na]+ 217.11990 148.2
[M-H]- 193.12340 140.4
[M+NH4]+ 212.16450 171.8
[M+K]+ 233.09384 145.2
[M+H-H2O]+ 177.12794 141.0
[M+HCOO]- 239.12888 151.7
[M+CH3COO]- 253.14453 154.8
[M+Na-2H]- 215.10535 156.2
[M]+ 194.13013 145.5
[M]- 194.13123 145.5
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