CID 513078

Ethyl 4-[5-oxo-5-(p-tolyl)pentoxy]benzoate

Structural Information

Molecular Formula
C21H24O4
SMILES
CCOC(=O)C1=CC=C(C=C1)OCCCCC(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C21H24O4/c1-3-24-21(23)18-11-13-19(14-12-18)25-15-5-4-6-20(22)17-9-7-16(2)8-10-17/h7-14H,3-6,15H2,1-2H3
InChIKey
PFXFCTFKHMJQLL-UHFFFAOYSA-N
Compound name
ethyl 4-[5-(4-methylphenyl)-5-oxopentoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.16745 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.17473 182.7
[M+Na]+ 363.15667 187.8
[M-H]- 339.16017 188.7
[M+NH4]+ 358.20127 195.8
[M+K]+ 379.13061 184.6
[M+H-H2O]+ 323.16471 173.9
[M+HCOO]- 385.16565 203.9
[M+CH3COO]- 399.18130 212.7
[M+Na-2H]- 361.14212 183.1
[M]+ 340.16690 187.9
[M]- 340.16800 187.9
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.