CID 107342

Einecs 225-400-4

Structural Information

Molecular Formula
C24H30O4
SMILES
CCC(C1=CC=C(C=C1)OC(=O)CC)C(CC)C2=CC=C(C=C2)OC(=O)CC
InChI
InChI=1S/C24H30O4/c1-5-21(17-9-13-19(14-10-17)27-23(25)7-3)22(6-2)18-11-15-20(16-12-18)28-24(26)8-4/h9-16,21-22H,5-8H2,1-4H3
InChIKey
HZLYMVNJKHJFRO-UHFFFAOYSA-N
Compound name
[4-[4-(4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

16
Patents

382.21442 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.22170 196.0
[M+Na]+ 405.20364 199.3
[M-H]- 381.20714 201.6
[M+NH4]+ 400.24824 207.3
[M+K]+ 421.17758 196.6
[M+H-H2O]+ 365.21168 187.1
[M+HCOO]- 427.21262 214.2
[M+CH3COO]- 441.22827 222.7
[M+Na-2H]- 403.18909 192.6
[M]+ 382.21387 201.1
[M]- 382.21497 201.1
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