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]+ 410.151746 199.5
[M+Na]+ 432.133688 205.6
[M-H]- 408.137194 207.0
[M+NH4]+ 427.178293 208.8
[M+K]+ 448.107628 199.4
[M+H-H2O]+ 392.141730 189.0
[M+HCOO]- 454.142671 213.8
[M+CH3COO]- 468.158321 222.0
[M+Na-2H]- 430.119136 202.3
[M]+ 409.14392142 205.0
[M]- 409.14501858 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.