CID 121552567

1-(cyclopentyloxy)-4-ethynylbenzene

Structural Information

Molecular Formula
C13H14O
SMILES
C#CC1=CC=C(C=C1)OC2CCCC2
InChI
InChI=1S/C13H14O/c1-2-11-7-9-13(10-8-11)14-12-5-3-4-6-12/h1,7-10,12H,3-6H2
InChIKey
PHIQMKNKDWSPLC-UHFFFAOYSA-N
Compound name
1-cyclopentyloxy-4-ethynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

186.10446 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.111736 143.6
[M+Na]+ 209.093678 153.1
[M-H]- 185.097184 147.8
[M+NH4]+ 204.138283 162.5
[M+K]+ 225.067618 147.0
[M+H-H2O]+ 169.101720 131.2
[M+HCOO]- 231.102661 160.8
[M+CH3COO]- 245.118311 189.3
[M+Na-2H]- 207.079126 146.1
[M]+ 186.10391142 136.2
[M]- 186.10500858 136.2
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