CID 17821077

2-[4-(2-methylbutan-2-yl)cyclohexyl]acetic acid

Structural Information

Molecular Formula
C13H24O2
SMILES
CCC(C)(C)C1CCC(CC1)CC(=O)O
InChI
InChI=1S/C13H24O2/c1-4-13(2,3)11-7-5-10(6-8-11)9-12(14)15/h10-11H,4-9H2,1-3H3,(H,14,15)
InChIKey
ROHHLOLAGSKPNN-UHFFFAOYSA-N
Compound name
2-[4-(2-methylbutan-2-yl)cyclohexyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

298
Patents

212.17763 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.184906 152.3
[M+Na]+ 235.166848 155.9
[M-H]- 211.170354 153.4
[M+NH4]+ 230.211453 170.4
[M+K]+ 251.140788 154.1
[M+H-H2O]+ 195.174890 147.2
[M+HCOO]- 257.175831 167.7
[M+CH3COO]- 271.191481 187.4
[M+Na-2H]- 233.152296 153.8
[M]+ 212.17708142 149.0
[M]- 212.17817858 149.0
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

patents stripe