CID 3087020

112886-54-1

Structural Information

Molecular Formula
C21H25Cl2N3O3
SMILES
CCOC1=CC(=C(C=C1C(=O)NCC2CN(CCO2)CC3=CC=CC=C3Cl)Cl)N
InChI
InChI=1S/C21H25Cl2N3O3/c1-2-28-20-10-19(24)18(23)9-16(20)21(27)25-11-15-13-26(7-8-29-15)12-14-5-3-4-6-17(14)22/h3-6,9-10,15H,2,7-8,11-13,24H2,1H3,(H,25,27)
InChIKey
SGEPBJGKGOHLHC-UHFFFAOYSA-N
Compound name
4-amino-5-chloro-N-[[4-[(2-chlorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

437.1273 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.13458 206.0
[M+Na]+ 460.11652 211.5
[M-H]- 436.12002 212.9
[M+NH4]+ 455.16112 213.3
[M+K]+ 476.09046 205.9
[M+H-H2O]+ 420.12456 196.5
[M+HCOO]- 482.12550 214.2
[M+CH3COO]- 496.14115 231.3
[M+Na-2H]- 458.10197 204.3
[M]+ 437.12675 208.1
[M]- 437.12785 208.1
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