CID 122186

Brl 35135

Structural Information

Molecular Formula
C20H24ClNO4
SMILES
CC(CC1=CC=C(C=C1)OCC(=O)OC)NCC(C2=CC(=CC=C2)Cl)O
InChI
InChI=1S/C20H24ClNO4/c1-14(22-12-19(23)16-4-3-5-17(21)11-16)10-15-6-8-18(9-7-15)26-13-20(24)25-2/h3-9,11,14,19,22-23H,10,12-13H2,1-2H3
InChIKey
ZFLBZHXQAMUEFS-UHFFFAOYSA-N
Compound name
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

40
References

741
Patents

377.13937 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.14665 188.7
[M+Na]+ 400.12859 193.1
[M-H]- 376.13209 193.3
[M+NH4]+ 395.17319 200.1
[M+K]+ 416.10253 188.7
[M+H-H2O]+ 360.13663 181.0
[M+HCOO]- 422.13757 204.1
[M+CH3COO]- 436.15322 217.7
[M+Na-2H]- 398.11404 188.2
[M]+ 377.13882 193.6
[M]- 377.13992 193.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe