CID 16074460

Schembl12021221

Structural Information

Molecular Formula
C20H12N4O4
SMILES
C1COC2=C(C(=O)N(C3=C2N1C4=CC=CC=C43)C5=CC=C(C=C5)[N+](=O)[O-])C#N
InChI
InChI=1S/C20H12N4O4/c21-11-15-19-18-17(14-3-1-2-4-16(14)22(18)9-10-28-19)23(20(15)25)12-5-7-13(8-6-12)24(26)27/h1-8H,9-10H2
InChIKey
FCXTZVADVFUNLU-UHFFFAOYSA-N
Compound name
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

3
Patents

372.08585 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.09313 191.4
[M+Na]+ 395.07507 202.7
[M-H]- 371.07857 195.9
[M+NH4]+ 390.11967 201.2
[M+K]+ 411.04901 190.0
[M+H-H2O]+ 355.08311 178.6
[M+HCOO]- 417.08405 205.4
[M+CH3COO]- 431.09970 222.6
[M+Na-2H]- 393.06052 197.5
[M]+ 372.08530 187.9
[M]- 372.08640 187.9
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

patents stripe