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]+ 362.13868 185.8
[M+Na]+ 384.12062 191.2
[M-H]- 360.12412 193.8
[M+NH4]+ 379.16522 195.8
[M+K]+ 400.09456 187.7
[M+H-H2O]+ 344.12866 175.1
[M+HCOO]- 406.12960 205.4
[M+CH3COO]- 420.14525 214.7
[M+Na-2H]- 382.10607 187.2
[M]+ 361.13085 188.2
[M]- 361.13195 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.