CID 16074458

Schembl12021210

Structural Information

Molecular Formula
C20H13N5O3
SMILES
C1CN2C3=CC=CC=C3C4=C2C(=C(C(=O)N4C5=CC=C(C=C5)[N+](=O)[O-])C#N)N1
InChI
InChI=1S/C20H13N5O3/c21-11-15-17-19-18(14-3-1-2-4-16(14)23(19)10-9-22-17)24(20(15)26)12-5-7-13(8-6-12)25(27)28/h1-8,22H,9-10H2
InChIKey
VOLWJOXSYVSXTR-UHFFFAOYSA-N
Compound name
8-(4-nitrophenyl)-7-oxo-1,4,8-triazatetracyclo[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

371.10184 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.10912 192.1
[M+Na]+ 394.09106 202.6
[M-H]- 370.09456 193.6
[M+NH4]+ 389.13566 201.2
[M+K]+ 410.06500 187.8
[M+H-H2O]+ 354.09910 179.0
[M+HCOO]- 416.10004 204.2
[M+CH3COO]- 430.11569 220.6
[M+Na-2H]- 392.07651 197.6
[M]+ 371.10129 185.6
[M]- 371.10239 185.6
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