CID 3044341

Brn 2789043

Structural Information

Molecular Formula
C27H30ClNO3
SMILES
CC(C)(C(=O)OCCN(C)CC1=CC=CC=C1)OC2=CC=C(C=C2)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C27H30ClNO3/c1-27(2,26(30)31-18-17-29(3)20-23-7-5-4-6-8-23)32-25-15-11-22(12-16-25)19-21-9-13-24(28)14-10-21/h4-16H,17-20H2,1-3H3
InChIKey
JMSDIUJCOGLNLA-UHFFFAOYSA-N
Compound name
2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.1914 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.19868 212.6
[M+Na]+ 474.18062 216.7
[M-H]- 450.18412 222.3
[M+NH4]+ 469.22522 221.9
[M+K]+ 490.15456 211.5
[M+H-H2O]+ 434.18866 202.2
[M+HCOO]- 496.18960 228.8
[M+CH3COO]- 510.20525 236.2
[M+Na-2H]- 472.16607 213.6
[M]+ 451.19085 219.5
[M]- 451.19195 219.5
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.