CID 3054655

Sgd 167-75

Structural Information

Molecular Formula
C24H24ClNO3
SMILES
CCC(C)(COC(=O)C1=CN=CC=C1)OC2=CC=C(C=C2)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C24H24ClNO3/c1-3-24(2,17-28-23(27)20-5-4-14-26-16-20)29-22-12-8-19(9-13-22)15-18-6-10-21(25)11-7-18/h4-14,16H,3,15,17H2,1-2H3
InChIKey
LYUXCYWCGRFULZ-UHFFFAOYSA-N
Compound name
[2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutyl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.14447 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.15175 199.5
[M+Na]+ 432.13369 205.6
[M-H]- 408.13719 207.0
[M+NH4]+ 427.17829 208.8
[M+K]+ 448.10763 199.4
[M+H-H2O]+ 392.14173 189.0
[M+HCOO]- 454.14267 213.8
[M+CH3COO]- 468.15832 222.0
[M+Na-2H]- 430.11914 202.3
[M]+ 409.14392 205.0
[M]- 409.14502 205.0
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.