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
cis-(1R,2S)-2-hexyl-3-oxocyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

212.14125 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.148526 150.7
[M+Na]+ 235.130468 156.2
[M-H]- 211.133974 152.2
[M+NH4]+ 230.175073 170.6
[M+K]+ 251.104408 154.0
[M+H-H2O]+ 195.138510 145.5
[M+HCOO]- 257.139451 170.5
[M+CH3COO]- 271.155101 186.0
[M+Na-2H]- 233.115916 150.0
[M]+ 212.14070142 150.6
[M]- 212.14179858 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