CID 6109789

(9e)-heptadeca-1,9-dien-4,6-diyn-3-one

Structural Information

Molecular Formula
C17H22O
SMILES
CCCCCCC/C=C/CC#CC#CC(=O)C=C
InChI
InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11H,2-3,5-9,12H2,1H3/b11-10+
InChIKey
UQEBOJRXTNLPKZ-ZHACJKMWSA-N
Compound name
(9E)-heptadeca-1,9-dien-4,6-diyn-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

28
Patents

242.16707 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.17435 164.4
[M+Na]+ 265.15629 172.6
[M-H]- 241.15979 164.7
[M+NH4]+ 260.20089 176.2
[M+K]+ 281.13023 167.2
[M+H-H2O]+ 225.16433 150.6
[M+HCOO]- 287.16527 172.6
[M+CH3COO]- 301.18092 216.8
[M+Na-2H]- 263.14174 163.3
[M]+ 242.16652 158.0
[M]- 242.16762 158.0
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

No patent data available for this compound.