CID 72065

Cyclobutyrol

Structural Information

Molecular Formula
C10H18O3
SMILES
CCC(C(=O)O)C1(CCCCC1)O
InChI
InChI=1S/C10H18O3/c1-2-8(9(11)12)10(13)6-4-3-5-7-10/h8,13H,2-7H2,1H3,(H,11,12)
InChIKey
NIVFTEMPSCMWDE-UHFFFAOYSA-N
Compound name
2-(1-hydroxycyclohexyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

7
References

397
Patents

186.1256 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.13288 144.1
[M+Na]+ 209.11482 147.7
[M-H]- 185.11832 144.0
[M+NH4]+ 204.15942 163.9
[M+K]+ 225.08876 146.6
[M+H-H2O]+ 169.12286 139.7
[M+HCOO]- 231.12380 159.7
[M+CH3COO]- 245.13945 176.8
[M+Na-2H]- 207.10027 146.4
[M]+ 186.12505 139.0
[M]- 186.12615 139.0
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