CID 373286

Nsc649435

Structural Information

Molecular Formula
C22H22O
SMILES
C#CCCCCC#CC1CCCC1C2=CC(=O)C3=CC=CC=C32
InChI
InChI=1S/C22H22O/c1-2-3-4-5-6-7-11-17-12-10-15-18(17)21-16-22(23)20-14-9-8-13-19(20)21/h1,8-9,13-14,16-18H,3-6,10,12,15H2
InChIKey
WTQJHBGXIKXKEU-UHFFFAOYSA-N
Compound name
3-(2-octa-1,7-diynylcyclopentyl)inden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.16705 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.17433 184.3
[M+Na]+ 325.15627 196.0
[M-H]- 301.15977 187.8
[M+NH4]+ 320.20087 197.2
[M+K]+ 341.13021 183.4
[M+H-H2O]+ 285.16431 169.5
[M+HCOO]- 347.16525 192.3
[M+CH3COO]- 361.18090 190.2
[M+Na-2H]- 323.14172 180.1
[M]+ 302.16650 175.6
[M]- 302.16760 175.6
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.