CID 3084701

Benzoic acid, 4-(hexyloxy)-, 4-butylphenyl ester

Structural Information

Molecular Formula
C23H30O3
SMILES
CCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)CCCC
InChI
InChI=1S/C23H30O3/c1-3-5-7-8-18-25-21-16-12-20(13-17-21)23(24)26-22-14-10-19(11-15-22)9-6-4-2/h10-17H,3-9,18H2,1-2H3
InChIKey
JLKUBJNRCXUXLY-UHFFFAOYSA-N
Compound name
(4-butylphenyl) 4-hexoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

354.21948 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.22676 190.2
[M+Na]+ 377.20870 194.6
[M-H]- 353.21220 195.6
[M+NH4]+ 372.25330 203.0
[M+K]+ 393.18264 190.2
[M+H-H2O]+ 337.21674 181.0
[M+HCOO]- 399.21768 211.3
[M+CH3COO]- 413.23333 216.5
[M+Na-2H]- 375.19415 190.6
[M]+ 354.21893 196.0
[M]- 354.22003 196.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe