CID 71587416

111664-35-8

Structural Information

Molecular Formula
C22H19NO4
SMILES
CC(=O)OC1=CC=C(C=C1)C(C2=CC=CC=C2OC(=O)C)C3=CC=CC=N3
InChI
InChI=1S/C22H19NO4/c1-15(24)26-18-12-10-17(11-13-18)22(20-8-5-6-14-23-20)19-7-3-4-9-21(19)27-16(2)25/h3-14,22H,1-2H3
InChIKey
AHHCJZMFNZPHLD-UHFFFAOYSA-N
Compound name
[4-[(2-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.1314 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.138676 185.8
[M+Na]+ 384.120618 191.2
[M-H]- 360.124124 193.8
[M+NH4]+ 379.165223 195.8
[M+K]+ 400.094558 187.7
[M+H-H2O]+ 344.128660 175.1
[M+HCOO]- 406.129601 205.4
[M+CH3COO]- 420.145251 214.7
[M+Na-2H]- 382.106066 187.2
[M]+ 361.13085142 188.2
[M]- 361.13194858 188.2
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

No patent data available for this compound.