CID 286125

3-methyladamantane-1-carboxylic acid

Structural Information

Molecular Formula
C12H18O2
SMILES
CC12CC3CC(C1)CC(C3)(C2)C(=O)O
InChI
InChI=1S/C12H18O2/c1-11-3-8-2-9(4-11)6-12(5-8,7-11)10(13)14/h8-9H,2-7H2,1H3,(H,13,14)
InChIKey
XKTXEVJPJZIGGL-UHFFFAOYSA-N
Compound name
3-methyladamantane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

77
Patents

194.13068 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.13796 148.3
[M+Na]+ 217.11990 151.5
[M-H]- 193.12340 142.8
[M+NH4]+ 212.16450 175.7
[M+K]+ 233.09384 148.2
[M+H-H2O]+ 177.12794 142.8
[M+HCOO]- 239.12888 153.6
[M+CH3COO]- 253.14453 157.2
[M+Na-2H]- 215.10535 158.9
[M]+ 194.13013 147.9
[M]- 194.13123 147.9
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