CID 5918411

Nsc693439

Structural Information

Molecular Formula
C22H19ClO3
SMILES
C1CCC(=O)/C(=C/C2=CC=C(C=C2)OC(=O)/C=C/C3=CC=C(C=C3)Cl)/C1
InChI
InChI=1S/C22H19ClO3/c23-19-10-5-16(6-11-19)9-14-22(25)26-20-12-7-17(8-13-20)15-18-3-1-2-4-21(18)24/h5-15H,1-4H2/b14-9+,18-15+
InChIKey
VRLAEWGWDYSYDC-ZUJOODJSSA-N
Compound name
[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

366.10226 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.10954 186.9
[M+Na]+ 389.09148 192.7
[M-H]- 365.09498 195.4
[M+NH4]+ 384.13608 199.4
[M+K]+ 405.06542 185.2
[M+H-H2O]+ 349.09952 178.2
[M+HCOO]- 411.10046 201.4
[M+CH3COO]- 425.11611 212.0
[M+Na-2H]- 387.07693 186.2
[M]+ 366.10171 185.9
[M]- 366.10281 185.9
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.