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

282
Patents

212.17763 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.18491 152.3
[M+Na]+ 235.16685 155.9
[M-H]- 211.17035 153.4
[M+NH4]+ 230.21145 170.4
[M+K]+ 251.14079 154.1
[M+H-H2O]+ 195.17489 147.2
[M+HCOO]- 257.17583 167.7
[M+CH3COO]- 271.19148 187.4
[M+Na-2H]- 233.15230 153.8
[M]+ 212.17708 149.0
[M]- 212.17818 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