CID 1726241

7-[(4-chlorobenzyl)oxy]-8-hexyl-2,3-dihydrocyclopenta[c]chromen-4(1h)-one

Structural Information

Molecular Formula
C25H27ClO3
SMILES
CCCCCCC1=CC2=C(C=C1OCC3=CC=C(C=C3)Cl)OC(=O)C4=C2CCC4
InChI
InChI=1S/C25H27ClO3/c1-2-3-4-5-7-18-14-22-20-8-6-9-21(20)25(27)29-24(22)15-23(18)28-16-17-10-12-19(26)13-11-17/h10-15H,2-9,16H2,1H3
InChIKey
GTHKUHBCSVOOPA-UHFFFAOYSA-N
Compound name
7-[(4-chlorophenyl)methoxy]-8-hexyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.1649 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.17218 202.5
[M+Na]+ 433.15412 211.3
[M-H]- 409.15762 211.1
[M+NH4]+ 428.19872 216.8
[M+K]+ 449.12806 204.6
[M+H-H2O]+ 393.16216 194.5
[M+HCOO]- 455.16310 216.8
[M+CH3COO]- 469.17875 212.5
[M+Na-2H]- 431.13957 202.9
[M]+ 410.16435 210.3
[M]- 410.16545 210.3
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.