CID 22446780

1-cyclopentyl-4-ethynylbenzene

Structural Information

Molecular Formula
C13H14
SMILES
C#CC1=CC=C(C=C1)C2CCCC2
InChI
InChI=1S/C13H14/c1-2-11-7-9-13(10-8-11)12-5-3-4-6-12/h1,7-10,12H,3-6H2
InChIKey
XWGBQIRUXWSNPN-UHFFFAOYSA-N
Compound name
1-cyclopentyl-4-ethynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

170.10954 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.11682 140.9
[M+Na]+ 193.09876 150.5
[M-H]- 169.10226 145.1
[M+NH4]+ 188.14336 160.5
[M+K]+ 209.07270 143.9
[M+H-H2O]+ 153.10680 128.7
[M+HCOO]- 215.10774 157.9
[M+CH3COO]- 229.12339 152.5
[M+Na-2H]- 191.08421 143.4
[M]+ 170.10899 132.3
[M]- 170.11009 132.3
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