CID 68890

72788-52-4

Structural Information

Molecular Formula
C14H26O2
SMILES
CC(C)CCCC1CCC(CC1)(C)C(=O)O
InChI
InChI=1S/C14H26O2/c1-11(2)5-4-6-12-7-9-14(3,10-8-12)13(15)16/h11-12H,4-10H2,1-3H3,(H,15,16)
InChIKey
HARNFRANZLWZKO-UHFFFAOYSA-N
Compound name
1-methyl-4-(4-methylpentyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

41
Patents

226.19328 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.20056 157.0
[M+Na]+ 249.18250 160.4
[M-H]- 225.18600 158.0
[M+NH4]+ 244.22710 176.3
[M+K]+ 265.15644 158.7
[M+H-H2O]+ 209.19054 152.1
[M+HCOO]- 271.19148 172.6
[M+CH3COO]- 285.20713 190.5
[M+Na-2H]- 247.16795 157.1
[M]+ 226.19273 154.1
[M]- 226.19383 154.1
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