CID 107080

2,2,4-trimethylpentane-1,3-diyl dibenzoate

Structural Information

Molecular Formula
C22H26O4
SMILES
CC(C)C(C(C)(C)COC(=O)C1=CC=CC=C1)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C22H26O4/c1-16(2)19(26-21(24)18-13-9-6-10-14-18)22(3,4)15-25-20(23)17-11-7-5-8-12-17/h5-14,16,19H,15H2,1-4H3
InChIKey
FTSXVYQZLNPTCM-UHFFFAOYSA-N
Compound name
(3-benzoyloxy-2,2,4-trimethylpentyl) benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1216
Patents

354.1831 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.19038 186.5
[M+Na]+ 377.17232 189.2
[M-H]- 353.17582 192.0
[M+NH4]+ 372.21692 198.4
[M+K]+ 393.14626 187.4
[M+H-H2O]+ 337.18036 178.2
[M+HCOO]- 399.18130 203.8
[M+CH3COO]- 413.19695 214.8
[M+Na-2H]- 375.15777 186.5
[M]+ 354.18255 189.6
[M]- 354.18365 189.6
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