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
1
Annotation Hits

0
References

262
Patents

382.2508 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.25808 199.7
[M+Na]+ 405.24002 202.2
[M-H]- 381.24352 204.2
[M+NH4]+ 400.28462 210.9
[M+K]+ 421.21396 197.3
[M+H-H2O]+ 365.24806 189.8
[M+HCOO]- 427.24900 220.0
[M+CH3COO]- 441.26465 221.2
[M+Na-2H]- 403.22547 199.7
[M]+ 382.25025 205.7
[M]- 382.25135 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