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 201.6
[M+Na]+ 437.13509 209.2
[M-H]- 413.13859 206.9
[M+NH4]+ 432.17969 207.9
[M+K]+ 453.10903 202.7
[M+H-H2O]+ 397.14313 185.2
[M+HCOO]- 459.14407 211.8
[M+CH3COO]- 473.15972 236.1
[M+Na-2H]- 435.12054 200.2
[M]+ 414.14532 196.5
[M]- 414.14642 196.5
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.