CID 118271713

Schembl16964638

Structural Information

Molecular Formula
C9H12O3
SMILES
C#CC1(CCC(CC1)C(=O)O)O
InChI
InChI=1S/C9H12O3/c1-2-9(12)5-3-7(4-6-9)8(10)11/h1,7,12H,3-6H2,(H,10,11)
InChIKey
CEHAAKNDJDGQPE-UHFFFAOYSA-N
Compound name
4-ethynyl-4-hydroxycyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

168.07864 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.085916 137.7
[M+Na]+ 191.067858 146.4
[M-H]- 167.071364 137.7
[M+NH4]+ 186.112463 156.5
[M+K]+ 207.041798 142.3
[M+H-H2O]+ 151.075900 128.1
[M+HCOO]- 213.076841 150.0
[M+CH3COO]- 227.092491 181.4
[M+Na-2H]- 189.053306 140.7
[M]+ 168.07809142 128.1
[M]- 168.07918858 128.1
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