CID 5938082

Nsc693441

Structural Information

Molecular Formula
C22H18Cl2O3
SMILES
C1CCC(=O)/C(=C/C2=CC=C(C=C2)OC(=O)/C=C/C3=CC(=C(C=C3)Cl)Cl)/C1
InChI
InChI=1S/C22H18Cl2O3/c23-19-11-7-16(14-20(19)24)8-12-22(26)27-18-9-5-15(6-10-18)13-17-3-1-2-4-21(17)25/h5-14H,1-4H2/b12-8+,17-13+
InChIKey
RVIFAECUDAUOTE-ODXROTIPSA-N
Compound name
[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

400.0633 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.07058 192.6
[M+Na]+ 423.05252 199.7
[M-H]- 399.05602 200.7
[M+NH4]+ 418.09712 204.6
[M+K]+ 439.02646 191.3
[M+H-H2O]+ 383.06056 184.7
[M+HCOO]- 445.06150 202.1
[M+CH3COO]- 459.07715 217.2
[M+Na-2H]- 421.03797 190.5
[M]+ 400.06275 193.6
[M]- 400.06385 193.6
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.