CID 98131

2-cyclohexylbutanoic acid

Structural Information

Molecular Formula
C10H18O2
SMILES
CCC(C1CCCCC1)C(=O)O
InChI
InChI=1S/C10H18O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h8-9H,2-7H2,1H3,(H,11,12)
InChIKey
RPXFDOOFVNTCQA-UHFFFAOYSA-N
Compound name
2-cyclohexylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1822
Patents

170.13068 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.137956 140.5
[M+Na]+ 193.119898 143.7
[M-H]- 169.123404 141.5
[M+NH4]+ 188.164503 159.7
[M+K]+ 209.093838 142.7
[M+H-H2O]+ 153.127940 135.1
[M+HCOO]- 215.128881 157.5
[M+CH3COO]- 229.144531 177.7
[M+Na-2H]- 191.105346 142.2
[M]+ 170.13013142 135.5
[M]- 170.13122858 135.5
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