CID 175685697

4-butoxyphenyl 4-butylbenzoate

Structural Information

Molecular Formula
C21H26O3
SMILES
CCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)OCCCC
InChI
InChI=1S/C21H26O3/c1-3-5-7-17-8-10-18(11-9-17)21(22)24-20-14-12-19(13-15-20)23-16-6-4-2/h8-15H,3-7,16H2,1-2H3
InChIKey
PVMNXOLSQZJERT-UHFFFAOYSA-N
Compound name
(4-butoxyphenyl) 4-butylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1882 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.195476 181.0
[M+Na]+ 349.177418 186.3
[M-H]- 325.180924 186.9
[M+NH4]+ 344.222023 194.9
[M+K]+ 365.151358 182.4
[M+H-H2O]+ 309.185460 172.2
[M+HCOO]- 371.186401 202.8
[M+CH3COO]- 385.202051 210.6
[M+Na-2H]- 347.162866 182.5
[M]+ 326.18765142 186.1
[M]- 326.18874858 186.1
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

No patent data available for this compound.