CID 513084

Ethyl 4-[5-(3-chloro-4-methyl-phenyl)-5-oxo-pentoxy]benzoate

Structural Information

Molecular Formula
C21H23ClO4
SMILES
CCOC(=O)C1=CC=C(C=C1)OCCCCC(=O)C2=CC(=C(C=C2)C)Cl
InChI
InChI=1S/C21H23ClO4/c1-3-25-21(24)16-9-11-18(12-10-16)26-13-5-4-6-20(23)17-8-7-15(2)19(22)14-17/h7-12,14H,3-6,13H2,1-2H3
InChIKey
BKYWFGJOAMVSCY-UHFFFAOYSA-N
Compound name
ethyl 4-[5-(3-chloro-4-methylphenyl)-5-oxopentoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.12848 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.13576 187.6
[M+Na]+ 397.11770 194.5
[M-H]- 373.12120 193.8
[M+NH4]+ 392.16230 200.6
[M+K]+ 413.09164 189.5
[M+H-H2O]+ 357.12574 179.8
[M+HCOO]- 419.12668 204.3
[M+CH3COO]- 433.14233 217.5
[M+Na-2H]- 395.10315 187.1
[M]+ 374.12793 195.6
[M]- 374.12903 195.6
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.