CID 429421

Nsc254947

Structural Information

Molecular Formula
C20H19N3O2
SMILES
C1CCC23C=CC2(C1)C4C=CC3N5N4C(=O)N(C5=O)C6=CC=CC=C6
InChI
InChI=1S/C20H19N3O2/c24-17-21(14-6-2-1-3-7-14)18(25)23-16-9-8-15(22(17)23)19-10-4-5-11-20(16,19)13-12-19/h1-3,6-9,12-13,15-16H,4-5,10-11H2
InChIKey
VZCDJVRNTVRBCW-UHFFFAOYSA-N
Compound name
11-phenyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-14,16-diene-10,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.14774 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.15502 178.9
[M+Na]+ 356.13696 186.3
[M-H]- 332.14046 183.2
[M+NH4]+ 351.18156 192.2
[M+K]+ 372.11090 182.8
[M+H-H2O]+ 316.14500 161.8
[M+HCOO]- 378.14594 188.0
[M+CH3COO]- 392.16159 187.5
[M+Na-2H]- 354.12241 185.4
[M]+ 333.14719 188.9
[M]- 333.14829 188.9
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.