CID 15477628

81039-74-9

Structural Information

Molecular Formula
C17H20O3
SMILES
C#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O
InChI
InChI=1S/C17H20O3/c1-2-13-20-16(18)17(19,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h1,3,5-6,9-10,15,19H,4,7-8,11-13H2
InChIKey
AJMCXHIWBCITDU-UHFFFAOYSA-N
Compound name
prop-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

272.14124 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.148516 169.3
[M+Na]+ 295.130458 175.2
[M-H]- 271.133964 171.3
[M+NH4]+ 290.175063 182.2
[M+K]+ 311.104398 169.1
[M+H-H2O]+ 255.138500 156.5
[M+HCOO]- 317.139441 180.1
[M+CH3COO]- 331.155091 200.5
[M+Na-2H]- 293.115906 170.7
[M]+ 272.14069142 159.9
[M]- 272.14178858 159.9
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