CID 3038940

Propanoic acid, 2-(4-(4-chlorobenzoyl)phenoxy)-2-methyl-, 3-pyridinylmethyl ester, hydrochloride

Structural Information

Molecular Formula
C23H20ClNO4
SMILES
CC(C)(C(=O)OCC1=CN=CC=C1)OC2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C23H20ClNO4/c1-23(2,22(27)28-15-16-4-3-13-25-14-16)29-20-11-7-18(8-12-20)21(26)17-5-9-19(24)10-6-17/h3-14H,15H2,1-2H3
InChIKey
MUCUVDQFMMXYGA-UHFFFAOYSA-N
Compound name
pyridin-3-ylmethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.1081 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.11538 195.5
[M+Na]+ 432.09732 201.9
[M-H]- 408.10082 203.5
[M+NH4]+ 427.14192 204.6
[M+K]+ 448.07126 196.7
[M+H-H2O]+ 392.10536 185.5
[M+HCOO]- 454.10630 209.6
[M+CH3COO]- 468.12195 221.2
[M+Na-2H]- 430.08277 198.1
[M]+ 409.10755 201.0
[M]- 409.10865 201.0
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.