CID 3054645

Brn 1511970

Structural Information

Molecular Formula
C25H32ClNO3
SMILES
CCC(C)(C(=O)OCC1CCCN(C1)C)OC2=CC=C(C=C2)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C25H32ClNO3/c1-4-25(2,24(28)29-18-21-6-5-15-27(3)17-21)30-23-13-9-20(10-14-23)16-19-7-11-22(26)12-8-19/h7-14,21H,4-6,15-18H2,1-3H3
InChIKey
QKWASZVVRPBHFC-UHFFFAOYSA-N
Compound name
(1-methylpiperidin-3-yl)methyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.20706 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.21434 206.5
[M+Na]+ 452.19628 210.1
[M-H]- 428.19978 213.1
[M+NH4]+ 447.24088 215.2
[M+K]+ 468.17022 204.3
[M+H-H2O]+ 412.20432 196.2
[M+HCOO]- 474.20526 216.3
[M+CH3COO]- 488.22091 227.2
[M+Na-2H]- 450.18173 205.3
[M]+ 429.20651 208.7
[M]- 429.20761 208.7
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.