CID 16074467

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

Structural Information

Molecular Formula
C23H19N5O4
SMILES
CN(C)CC1CN2C3=CC=CC=C3C4=C2C(=C(C(=O)N4C5=CC=C(C=C5)[N+](=O)[O-])C#N)O1
InChI
InChI=1S/C23H19N5O4/c1-25(2)12-16-13-26-19-6-4-3-5-17(19)20-21(26)22(32-16)18(11-24)23(29)27(20)14-7-9-15(10-8-14)28(30)31/h3-10,16H,12-13H2,1-2H3
InChIKey
HLDYOSORPQWYMG-UHFFFAOYSA-N
Compound name
3-[(dimethylamino)methyl]-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

429.1437 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.15098 208.2
[M+Na]+ 452.13292 217.6
[M-H]- 428.13642 213.2
[M+NH4]+ 447.17752 216.0
[M+K]+ 468.10686 206.1
[M+H-H2O]+ 412.14096 194.5
[M+HCOO]- 474.14190 222.1
[M+CH3COO]- 488.15755 238.6
[M+Na-2H]- 450.11837 212.2
[M]+ 429.14315 205.9
[M]- 429.14425 205.9
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.