CID 4402040

9-anthracenylmethyl 2,4,6-trimethylbenzoate

Structural Information

Molecular Formula
C25H22O2
SMILES
CC1=CC(=C(C(=C1)C)C(=O)OCC2=C3C=CC=CC3=CC4=CC=CC=C42)C
InChI
InChI=1S/C25H22O2/c1-16-12-17(2)24(18(3)13-16)25(26)27-15-23-21-10-6-4-8-19(21)14-20-9-5-7-11-22(20)23/h4-14H,15H2,1-3H3
InChIKey
QCHMSYKZDLHURP-UHFFFAOYSA-N
Compound name
anthracen-9-ylmethyl 2,4,6-trimethylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.162 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.16928 187.4
[M+Na]+ 377.15122 197.0
[M-H]- 353.15472 196.3
[M+NH4]+ 372.19582 202.5
[M+K]+ 393.12516 190.6
[M+H-H2O]+ 337.15926 177.8
[M+HCOO]- 399.16020 208.0
[M+CH3COO]- 413.17585 198.6
[M+Na-2H]- 375.13667 191.5
[M]+ 354.16145 191.9
[M]- 354.16255 191.9
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

No patent data available for this compound.