CID 5141544

4-(2,4-dimethylphenyl)-2,2,3-trimethylcyclopentanecarboxylic acid

Structural Information

Molecular Formula
C17H24O2
SMILES
CC1C(CC(C1(C)C)C(=O)O)C2=C(C=C(C=C2)C)C
InChI
InChI=1S/C17H24O2/c1-10-6-7-13(11(2)8-10)14-9-15(16(18)19)17(4,5)12(14)3/h6-8,12,14-15H,9H2,1-5H3,(H,18,19)
InChIKey
JNEDDFJAXUWAMQ-UHFFFAOYSA-N
Compound name
4-(2,4-dimethylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.17764 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.184916 159.5
[M+Na]+ 283.166858 167.9
[M-H]- 259.170364 165.7
[M+NH4]+ 278.211463 180.4
[M+K]+ 299.140798 164.3
[M+H-H2O]+ 243.174900 154.9
[M+HCOO]- 305.175841 179.0
[M+CH3COO]- 319.191491 198.6
[M+Na-2H]- 281.152306 158.1
[M]+ 260.17709142 159.7
[M]- 260.17818858 159.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.