CID 3054634

Brn 2786724

Structural Information

Molecular Formula
C26H28ClNO3
SMILES
CC(C(=O)OCCN(C)CC1=CC=CC=C1)OC2=CC=C(C=C2)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C26H28ClNO3/c1-20(26(29)30-17-16-28(2)19-23-6-4-3-5-7-23)31-25-14-10-22(11-15-25)18-21-8-12-24(27)13-9-21/h3-15,20H,16-19H2,1-2H3
InChIKey
MSBGJMBNZKSKNL-UHFFFAOYSA-N
Compound name
2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.17578 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.18306 208.2
[M+Na]+ 460.16500 212.0
[M-H]- 436.16850 217.8
[M+NH4]+ 455.20960 217.9
[M+K]+ 476.13894 207.0
[M+H-H2O]+ 420.17304 197.7
[M+HCOO]- 482.17398 225.4
[M+CH3COO]- 496.18963 233.7
[M+Na-2H]- 458.15045 207.6
[M]+ 437.17523 214.7
[M]- 437.17633 214.7
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.