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
3
Annotation Hits

0
References

1202
Patents

354.1831 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.190376 186.5
[M+Na]+ 377.172318 189.2
[M-H]- 353.175824 192.0
[M+NH4]+ 372.216923 198.4
[M+K]+ 393.146258 187.4
[M+H-H2O]+ 337.180360 178.2
[M+HCOO]- 399.181301 203.8
[M+CH3COO]- 413.196951 214.8
[M+Na-2H]- 375.157766 186.5
[M]+ 354.18255142 189.6
[M]- 354.18364858 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