CID 102598

Dtxsid40746112

Structural Information

Molecular Formula
C9H14
SMILES
CCCCC1=CC=CC1
InChI
InChI=1S/C9H14/c1-2-3-6-9-7-4-5-8-9/h4-5,7H,2-3,6,8H2,1H3
InChIKey
FTFYDDRPCCMKBT-UHFFFAOYSA-N
Compound name
1-butylcyclopenta-1,3-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1580
Patents

122.10955 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.11683 126.4
[M+Na]+ 145.09877 133.8
[M-H]- 121.10227 129.9
[M+NH4]+ 140.14337 150.7
[M+K]+ 161.07271 132.3
[M+H-H2O]+ 105.10681 121.3
[M+HCOO]- 167.10775 151.7
[M+CH3COO]- 181.12340 171.8
[M+Na-2H]- 143.08422 132.4
[M]+ 122.10900 127.1
[M]- 122.11010 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