CID 613145

Acetic acid 10-acetoxymethyl-anthracen-9-ylmethyl ester

Structural Information

Molecular Formula
C20H18O4
SMILES
CC(=O)OCC1=C2C=CC=CC2=C(C3=CC=CC=C31)COC(=O)C
InChI
InChI=1S/C20H18O4/c1-13(21)23-11-19-15-7-3-5-9-17(15)20(12-24-14(2)22)18-10-6-4-8-16(18)19/h3-10H,11-12H2,1-2H3
InChIKey
BVPQUFPFMVPKTA-UHFFFAOYSA-N
Compound name
[10-(acetyloxymethyl)anthracen-9-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

236
Patents

322.1205 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.127776 174.2
[M+Na]+ 345.109718 182.8
[M-H]- 321.113224 179.8
[M+NH4]+ 340.154323 190.5
[M+K]+ 361.083658 179.1
[M+H-H2O]+ 305.117760 166.2
[M+HCOO]- 367.118701 195.0
[M+CH3COO]- 381.134351 209.8
[M+Na-2H]- 343.095166 179.3
[M]+ 322.11995142 180.7
[M]- 322.12104858 180.7
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