CID 59397577

5-(tert-butyl)-3-methyl-1,2-phenylene dibenzoate

Structural Information

Molecular Formula
C25H24O4
SMILES
CC1=CC(=CC(=C1OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)C(C)(C)C
InChI
InChI=1S/C25H24O4/c1-17-15-20(25(2,3)4)16-21(28-23(26)18-11-7-5-8-12-18)22(17)29-24(27)19-13-9-6-10-14-19/h5-16H,1-4H3
InChIKey
GXNXZJMAFGKLQI-UHFFFAOYSA-N
Compound name
(2-benzoyloxy-5-tert-butyl-3-methylphenyl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

426
Patents

388.16745 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.17473 194.5
[M+Na]+ 411.15667 200.4
[M-H]- 387.16017 204.2
[M+NH4]+ 406.20127 205.5
[M+K]+ 427.13061 196.8
[M+H-H2O]+ 371.16471 184.9
[M+HCOO]- 433.16565 213.9
[M+CH3COO]- 447.18130 221.0
[M+Na-2H]- 409.14212 195.6
[M]+ 388.16690 198.1
[M]- 388.16800 198.1
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

patents stripe