CID 3044343

Sgd 260-74

Structural Information

Molecular Formula
C23H22ClNO3
SMILES
CC(C)(C(=O)OCC1=CN=CC=C1)OC2=CC=C(C=C2)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C23H22ClNO3/c1-23(2,22(26)27-16-19-4-3-13-25-15-19)28-21-11-7-18(8-12-21)14-17-5-9-20(24)10-6-17/h3-13,15H,14,16H2,1-2H3
InChIKey
AGOGPKRIKBJHSK-UHFFFAOYSA-N
Compound name
pyridin-3-ylmethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

395.1288 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.13608 195.7
[M+Na]+ 418.11802 212.0
[M+NH4]+ 413.16262 203.2
[M+K]+ 434.09196 202.9
[M-H]- 394.12152 201.2
[M+Na-2H]- 416.10347 206.5
[M]+ 395.12825 200.2
[M]- 395.12935 200.2
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

patents stripe