CID 5468714

Nsc674946

Structural Information

Molecular Formula
C22H20O
SMILES
C1CC2=C(C1)C=C(C=C2)/C=C/3\CC4=C(C3=O)C=C5CCCC5=C4
InChI
InChI=1S/C22H20O/c23-22-20(10-14-7-8-15-3-1-4-16(15)9-14)12-19-11-17-5-2-6-18(17)13-21(19)22/h7-11,13H,1-6,12H2/b20-10+
InChIKey
POGGKAOBPMQTJO-KEBDBYFISA-N
Compound name
(2E)-2-(2,3-dihydro-1H-inden-5-ylmethylidene)-3,5,6,7-tetrahydro-s-indacen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.15143 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.15871 174.6
[M+Na]+ 323.14065 182.6
[M-H]- 299.14415 184.3
[M+NH4]+ 318.18525 198.0
[M+K]+ 339.11459 175.2
[M+H-H2O]+ 283.14869 169.2
[M+HCOO]- 345.14963 194.1
[M+CH3COO]- 359.16528 186.4
[M+Na-2H]- 321.12610 172.0
[M]+ 300.15088 172.4
[M]- 300.15198 172.4
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.