CID 3084653

Cyclopentanecarboxylic acid, 2-hexyl-3-oxo-

Structural Information

Molecular Formula
C12H20O3
SMILES
CCCCCC[C@H]1[C@@H](CCC1=O)C(=O)O
InChI
InChI=1S/C12H20O3/c1-2-3-4-5-6-9-10(12(14)15)7-8-11(9)13/h9-10H,2-8H2,1H3,(H,14,15)/t9-,10+/m0/s1
InChIKey
DJAOIPLLYKPHJI-VHSXEESVSA-N
Compound name
(1R,2S)-2-hexyl-3-oxocyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

212.14125 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.14853 150.7
[M+Na]+ 235.13047 156.2
[M-H]- 211.13397 152.2
[M+NH4]+ 230.17507 170.6
[M+K]+ 251.10441 154.0
[M+H-H2O]+ 195.13851 145.5
[M+HCOO]- 257.13945 170.5
[M+CH3COO]- 271.15510 186.0
[M+Na-2H]- 233.11592 150.0
[M]+ 212.14070 150.6
[M]- 212.14180 150.6
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