CID 42125

Sgd 73-74

Structural Information

Molecular Formula
C21H18ClNO3
SMILES
C1=CC(=CN=C1)COC(=O)COC2=CC=C(C=C2)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H18ClNO3/c22-19-7-3-16(4-8-19)12-17-5-9-20(10-6-17)25-15-21(24)26-14-18-2-1-11-23-13-18/h1-11,13H,12,14-15H2
InChIKey
LIEKKOSECRQYGL-UHFFFAOYSA-N
Compound name
pyridin-3-ylmethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.09753 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.10481 185.6
[M+Na]+ 390.08675 192.7
[M-H]- 366.09025 193.3
[M+NH4]+ 385.13135 196.6
[M+K]+ 406.06069 186.5
[M+H-H2O]+ 350.09479 175.2
[M+HCOO]- 412.09573 202.6
[M+CH3COO]- 426.11138 212.8
[M+Na-2H]- 388.07220 189.2
[M]+ 367.09698 190.6
[M]- 367.09808 190.6
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