CID 75166

2-methylnaphthalene-1,4-diyl dibenzoate

Structural Information

Molecular Formula
C25H18O4
SMILES
CC1=C(C2=CC=CC=C2C(=C1)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI
InChI=1S/C25H18O4/c1-17-16-22(28-24(26)18-10-4-2-5-11-18)20-14-8-9-15-21(20)23(17)29-25(27)19-12-6-3-7-13-19/h2-16H,1H3
InChIKey
BVVDINJVWBJRHY-UHFFFAOYSA-N
Compound name
(4-benzoyloxy-3-methylnaphthalen-1-yl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

382.1205 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.12778 192.0
[M+Na]+ 405.10972 198.4
[M-H]- 381.11322 202.3
[M+NH4]+ 400.15432 203.5
[M+K]+ 421.08366 193.7
[M+H-H2O]+ 365.11776 181.3
[M+HCOO]- 427.11870 212.3
[M+CH3COO]- 441.13435 202.0
[M+Na-2H]- 403.09517 195.0
[M]+ 382.11995 194.4
[M]- 382.12105 194.4
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