CID 528183

1,3-cyclopentadiene, 5-butyl-

Structural Information

Molecular Formula
C9H14
SMILES
CCCCC1C=CC=C1
InChI
InChI=1S/C9H14/c1-2-3-6-9-7-4-5-8-9/h4-5,7-9H,2-3,6H2,1H3
InChIKey
LDZPPZNDWQFMAU-UHFFFAOYSA-N
Compound name
5-butylcyclopenta-1,3-diene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

290
Patents

122.10955 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.116826 126.4
[M+Na]+ 145.098768 133.8
[M-H]- 121.102274 129.9
[M+NH4]+ 140.143373 150.7
[M+K]+ 161.072708 132.3
[M+H-H2O]+ 105.106810 121.3
[M+HCOO]- 167.107751 151.7
[M+CH3COO]- 181.123401 171.8
[M+Na-2H]- 143.084216 132.4
[M]+ 122.10900142 127.1
[M]- 122.11009858 127.1
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