CID 513085

Ethyl 3,5-dichloro-4-[5-(4-methoxyphenyl)-5-oxo-pentoxy]benzoate

Structural Information

Molecular Formula
C21H22Cl2O5
SMILES
CCOC(=O)C1=CC(=C(C(=C1)Cl)OCCCCC(=O)C2=CC=C(C=C2)OC)Cl
InChI
InChI=1S/C21H22Cl2O5/c1-3-27-21(25)15-12-17(22)20(18(23)13-15)28-11-5-4-6-19(24)14-7-9-16(26-2)10-8-14/h7-10,12-13H,3-6,11H2,1-2H3
InChIKey
NMWLCAFQEDDUCJ-UHFFFAOYSA-N
Compound name
ethyl 3,5-dichloro-4-[5-(4-methoxyphenyl)-5-oxopentoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.08444 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.09172 193.6
[M+Na]+ 447.07366 201.7
[M-H]- 423.07716 199.7
[M+NH4]+ 442.11826 205.4
[M+K]+ 463.04760 196.4
[M+H-H2O]+ 407.08170 186.8
[M+HCOO]- 469.08264 205.7
[M+CH3COO]- 483.09829 224.7
[M+Na-2H]- 445.05911 192.2
[M]+ 424.08389 204.9
[M]- 424.08499 204.9
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.