CID 3087013

112886-39-2

Structural Information

Molecular Formula
C22H28ClN3O3
SMILES
CCOC1=CC(=C(C=C1C(=O)NCC2CN(CCO2)C(C)C3=CC=CC=C3)Cl)N
InChI
InChI=1S/C22H28ClN3O3/c1-3-28-21-12-20(24)19(23)11-18(21)22(27)25-13-17-14-26(9-10-29-17)15(2)16-7-5-4-6-8-16/h4-8,11-12,15,17H,3,9-10,13-14,24H2,1-2H3,(H,25,27)
InChIKey
IRUPSXMYBVDTMY-UHFFFAOYSA-N
Compound name
4-amino-5-chloro-2-ethoxy-N-[[4-(1-phenylethyl)morpholin-2-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

417.18192 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.18920 203.9
[M+Na]+ 440.17114 207.5
[M-H]- 416.17464 211.2
[M+NH4]+ 435.21574 211.0
[M+K]+ 456.14508 203.1
[M+H-H2O]+ 400.17918 193.6
[M+HCOO]- 462.18012 215.9
[M+CH3COO]- 476.19577 230.2
[M+Na-2H]- 438.15659 202.1
[M]+ 417.18137 203.9
[M]- 417.18247 203.9
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

No patent data available for this compound.