CID 57939

1-cyclohexylprop-2-ynyl butanoate

Structural Information

Molecular Formula
C13H20O2
SMILES
CCCC(=O)OC(C#C)C1CCCCC1
InChI
InChI=1S/C13H20O2/c1-3-8-13(14)15-12(4-2)11-9-6-5-7-10-11/h2,11-12H,3,5-10H2,1H3
InChIKey
GOBXATJYRZJYRP-UHFFFAOYSA-N
Compound name
1-cyclohexylprop-2-ynyl butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.14633 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.15361 149.0
[M+Na]+ 231.13555 155.0
[M-H]- 207.13905 150.1
[M+NH4]+ 226.18015 165.5
[M+K]+ 247.10949 151.5
[M+H-H2O]+ 191.14359 137.3
[M+HCOO]- 253.14453 161.7
[M+CH3COO]- 267.16018 194.6
[M+Na-2H]- 229.12100 149.5
[M]+ 208.14578 141.4
[M]- 208.14688 141.4
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