CID 16074464

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

Structural Information

Molecular Formula
C25H23N5O4
SMILES
CCN(CC)CC1CN2C3=CC=CC=C3C4=C2C(=C(C(=O)N4C5=CC=C(C=C5)[N+](=O)[O-])C#N)O1
InChI
InChI=1S/C25H23N5O4/c1-3-27(4-2)14-18-15-28-21-8-6-5-7-19(21)22-23(28)24(34-18)20(13-26)25(31)29(22)16-9-11-17(12-10-16)30(32)33/h5-12,18H,3-4,14-15H2,1-2H3
InChIKey
ODXRUBKEILKCRI-UHFFFAOYSA-N
Compound name
3-(diethylaminomethyl)-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

457.17502 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.18230 216.2
[M+Na]+ 480.16424 224.8
[M-H]- 456.16774 220.9
[M+NH4]+ 475.20884 223.0
[M+K]+ 496.13818 212.9
[M+H-H2O]+ 440.17228 202.2
[M+HCOO]- 502.17322 229.5
[M+CH3COO]- 516.18887 243.7
[M+Na-2H]- 478.14969 219.3
[M]+ 457.17447 214.5
[M]- 457.17557 214.5
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.