CID 71442208

51864-98-3

Structural Information

Molecular Formula
C8H6O
SMILES
C#CC#CC=C=CCO
InChI
InChI=1S/C8H6O/c1-2-3-4-5-6-7-8-9/h1,5,7,9H,8H2
InChIKey
MFQBYQJLDHIYCH-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

118.04186 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.04914 139.9
[M+Na]+ 141.03108 150.1
[M-H]- 117.03458 140.3
[M+NH4]+ 136.07568 154.5
[M+K]+ 157.00502 146.0
[M+H-H2O]+ 101.03912 127.3
[M+HCOO]- 163.04006 149.4
[M+CH3COO]- 177.05571 198.2
[M+Na-2H]- 139.01653 142.3
[M]+ 118.04131 131.0
[M]- 118.04241 131.0
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