CID 10497776

Chembl125802

Structural Information

Molecular Formula
C23H22O3
SMILES
CC1=CC=C(C=C1)/C=C/C(=O)OC2=CC=C(C=C2)/C=C/3\CCCCC3=O
InChI
InChI=1S/C23H22O3/c1-17-6-8-18(9-7-17)12-15-23(25)26-21-13-10-19(11-14-21)16-20-4-2-3-5-22(20)24/h6-16H,2-5H2,1H3/b15-12+,20-16+
InChIKey
IYKREOXQGICKIK-PXQGNLLHSA-N
Compound name
[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl] (E)-3-(4-methylphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

346.1569 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.16418 184.0
[M+Na]+ 369.14612 188.5
[M-H]- 345.14962 192.5
[M+NH4]+ 364.19072 196.4
[M+K]+ 385.12006 182.5
[M+H-H2O]+ 329.15416 174.5
[M+HCOO]- 391.15510 202.7
[M+CH3COO]- 405.17075 211.4
[M+Na-2H]- 367.13157 183.3
[M]+ 346.15635 180.9
[M]- 346.15745 180.9
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

No patent data available for this compound.