CID 16074465

Morpholinomethyl-(4-nitrophenyl)-oxo-[?]carbonitrile

Structural Information

Molecular Formula
C25H21N5O5
SMILES
C1COCCN1CC2CN3C4=CC=CC=C4C5=C3C(=C(C(=O)N5C6=CC=C(C=C6)[N+](=O)[O-])C#N)O2
InChI
InChI=1S/C25H21N5O5/c26-13-20-24-23-22(29(25(20)31)16-5-7-17(8-6-16)30(32)33)19-3-1-2-4-21(19)28(23)15-18(35-24)14-27-9-11-34-12-10-27/h1-8,18H,9-12,14-15H2
InChIKey
DOXOKVYJWLNFLN-UHFFFAOYSA-N
Compound name
3-(morpholin-4-ylmethyl)-8-(4-nitrophenyl)-7-oxo-4-oxa-1,8-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaene-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.15427 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.16155 211.1
[M+Na]+ 494.14349 218.9
[M-H]- 470.14699 215.5
[M+NH4]+ 489.18809 213.7
[M+K]+ 510.11743 206.3
[M+H-H2O]+ 454.15153 195.5
[M+HCOO]- 516.15247 218.3
[M+CH3COO]- 530.16812 239.2
[M+Na-2H]- 492.12894 214.0
[M]+ 471.15372 204.9
[M]- 471.15482 204.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.