CID 66858998

Decanoic acid, 2-[4-(phenylmethoxy)phenyl]ethyl ester

Structural Information

Molecular Formula
C25H34O3
SMILES
CCCCCCCCCC(=O)OCCC1=CC=C(C=C1)OCC2=CC=CC=C2
InChI
InChI=1S/C25H34O3/c1-2-3-4-5-6-7-11-14-25(26)27-20-19-22-15-17-24(18-16-22)28-21-23-12-9-8-10-13-23/h8-10,12-13,15-18H,2-7,11,14,19-21H2,1H3
InChIKey
MKSNYWIILLZWOY-UHFFFAOYSA-N
Compound name
2-(4-phenylmethoxyphenyl)ethyl decanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

319
Patents

382.2508 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.258076 199.7
[M+Na]+ 405.240018 202.2
[M-H]- 381.243524 204.2
[M+NH4]+ 400.284623 210.9
[M+K]+ 421.213958 197.3
[M+H-H2O]+ 365.248060 189.8
[M+HCOO]- 427.249001 220.0
[M+CH3COO]- 441.264651 221.2
[M+Na-2H]- 403.225466 199.7
[M]+ 382.25025142 205.7
[M]- 382.25134858 205.7
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

patents stripe