CID 15560105

Marasin

Structural Information

Molecular Formula
C9H8O
SMILES
C#CC#CC=C=CCCO
InChI
InChI=1S/C9H8O/c1-2-3-4-5-6-7-8-9-10/h1,5,7,10H,8-9H2
InChIKey
WHVOFFPTHILKQP-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

132.05751 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.06479 142.6
[M+Na]+ 155.04673 152.5
[M-H]- 131.05023 142.8
[M+NH4]+ 150.09133 156.8
[M+K]+ 171.02067 148.3
[M+H-H2O]+ 115.05477 129.9
[M+HCOO]- 177.05571 151.9
[M+CH3COO]- 191.07136 200.1
[M+Na-2H]- 153.03218 144.7
[M]+ 132.05696 134.0
[M]- 132.05806 134.0
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