CID 3085714

Benzoic acid, 4-methyl-, 3-(3-(benzoyloxy)propoxy)propyl ester

Structural Information

Molecular Formula
C21H24O5
SMILES
CC1=CC=C(C=C1)C(=O)OCCCOCCCOC(=O)C2=CC=CC=C2
InChI
InChI=1S/C21H24O5/c1-17-9-11-19(12-10-17)21(23)26-16-6-14-24-13-5-15-25-20(22)18-7-3-2-4-8-18/h2-4,7-12H,5-6,13-16H2,1H3
InChIKey
KRNMACTUMUDNDH-UHFFFAOYSA-N
Compound name
3-(3-benzoyloxypropoxy)propyl 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.16238 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.16966 186.5
[M+Na]+ 379.15160 190.5
[M-H]- 355.15510 192.0
[M+NH4]+ 374.19620 198.5
[M+K]+ 395.12554 187.9
[M+H-H2O]+ 339.15964 177.1
[M+HCOO]- 401.16058 207.8
[M+CH3COO]- 415.17623 212.9
[M+Na-2H]- 377.13705 187.6
[M]+ 356.16183 192.6
[M]- 356.16293 192.6
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.