CID 108827

59748-34-4

Structural Information

Molecular Formula
C28H32O2
SMILES
CCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)CCCC
InChI
InChI=1S/C28H32O2/c1-3-5-7-9-23-10-14-24(15-11-23)25-18-20-27(21-19-25)30-28(29)26-16-12-22(13-17-26)8-6-4-2/h10-21H,3-9H2,1-2H3
InChIKey
MYVSMQJGGRPENO-UHFFFAOYSA-N
Compound name
[4-(4-pentylphenyl)phenyl] 4-butylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

400.24023 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.24751 204.0
[M+Na]+ 423.22945 208.3
[M-H]- 399.23295 212.4
[M+NH4]+ 418.27405 214.4
[M+K]+ 439.20339 201.8
[M+H-H2O]+ 383.23749 193.2
[M+HCOO]- 445.23843 224.2
[M+CH3COO]- 459.25408 226.3
[M+Na-2H]- 421.21490 203.2
[M]+ 400.23968 207.4
[M]- 400.24078 207.4
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