CID 6028749

331460-81-2

Structural Information

Molecular Formula
C22H21FO3
SMILES
C1CCC(CC1)C(=O)OC2=CC=C(C=C2)/C=C/C(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C22H21FO3/c23-19-11-9-17(10-12-19)21(24)15-8-16-6-13-20(14-7-16)26-22(25)18-4-2-1-3-5-18/h6-15,18H,1-5H2/b15-8+
InChIKey
NOVVHPDAPKMLMY-OVCLIPMQSA-N
Compound name
[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.14746 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.15474 184.2
[M+Na]+ 375.13668 187.5
[M-H]- 351.14018 191.0
[M+NH4]+ 370.18128 195.8
[M+K]+ 391.11062 182.3
[M+H-H2O]+ 335.14472 173.7
[M+HCOO]- 397.14566 200.9
[M+CH3COO]- 411.16131 212.1
[M+Na-2H]- 373.12213 182.9
[M]+ 352.14691 179.4
[M]- 352.14801 179.4
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.