CID 3087005

112885-00-4

Structural Information

Molecular Formula
C21H23ClN4O3
SMILES
COC1=CC(=C(C=C1C(=O)NCC2CN(CCO2)CC3=CC(=CC=C3)C#N)Cl)N
InChI
InChI=1S/C21H23ClN4O3/c1-28-20-9-19(24)18(22)8-17(20)21(27)25-11-16-13-26(5-6-29-16)12-15-4-2-3-14(7-15)10-23/h2-4,7-9,16H,5-6,11-13,24H2,1H3,(H,25,27)
InChIKey
KKDBTNYHCRSAPJ-UHFFFAOYSA-N
Compound name
4-amino-5-chloro-N-[[4-[(3-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.14587 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.15315 201.7
[M+Na]+ 437.13509 213.4
[M+NH4]+ 432.17969 204.3
[M+K]+ 453.10903 203.1
[M-H]- 413.13859 200.6
[M+Na-2H]- 435.12054 204.4
[M]+ 414.14532 202.4
[M]- 414.14642 202.4
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.