CID 2802268

3,5,7-trimethyladamantane-1-carboxylic acid

Structural Information

Molecular Formula
C14H22O2
SMILES
CC12CC3(CC(C1)(CC(C2)(C3)C(=O)O)C)C
InChI
InChI=1S/C14H22O2/c1-11-4-12(2)6-13(3,5-11)9-14(7-11,8-12)10(15)16/h4-9H2,1-3H3,(H,15,16)
InChIKey
DHIIUPVOLLOORM-UHFFFAOYSA-N
Compound name
3,5,7-trimethyladamantane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

74
Patents

222.16199 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.169266 159.1
[M+Na]+ 245.151208 164.0
[M-H]- 221.154714 153.8
[M+NH4]+ 240.195813 189.0
[M+K]+ 261.125148 159.8
[M+H-H2O]+ 205.159250 152.6
[M+HCOO]- 267.160191 163.3
[M+CH3COO]- 281.175841 167.7
[M+Na-2H]- 243.136656 170.1
[M]+ 222.16144142 160.2
[M]- 222.16253858 160.2
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