CID 3087011

112885-35-5

Structural Information

Molecular Formula
C21H23ClN4O3
SMILES
COC1=CC(=C(C=C1C(=O)NCC2CN(CCO2)CC3=CC=C(C=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(6-7-29-16)12-15-4-2-14(10-23)3-5-15/h2-5,8-9,16H,6-7,11-13,24H2,1H3,(H,25,27)
InChIKey
NLXIMTBFUKGLJO-UHFFFAOYSA-N
Compound name
4-amino-5-chloro-N-[[4-[(4-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
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

patents stripe