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]+ 341.174726 182.7
[M+Na]+ 363.156668 187.8
[M-H]- 339.160174 188.7
[M+NH4]+ 358.201273 195.8
[M+K]+ 379.130608 184.6
[M+H-H2O]+ 323.164710 173.9
[M+HCOO]- 385.165651 203.9
[M+CH3COO]- 399.181301 212.7
[M+Na-2H]- 361.142116 183.1
[M]+ 340.16690142 187.9
[M]- 340.16799858 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.