CID 264898

Nsc100306

Structural Information

Molecular Formula
C18H20N4O2
SMILES
CN1CN(N(CN1C(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3)C
InChI
InChI=1S/C18H20N4O2/c1-19-13-20(2)22(18(24)16-11-7-4-8-12-16)14-21(19)17(23)15-9-5-3-6-10-15/h3-12H,13-14H2,1-2H3
InChIKey
AGIRKJQTZIWSSL-UHFFFAOYSA-N
Compound name
(5-benzoyl-2,4-dimethyl-1,2,4,5-tetrazinan-1-yl)-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.15863 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.16591 179.4
[M+Na]+ 347.14785 185.2
[M-H]- 323.15135 183.1
[M+NH4]+ 342.19245 187.2
[M+K]+ 363.12179 180.1
[M+H-H2O]+ 307.15589 167.4
[M+HCOO]- 369.15683 192.6
[M+CH3COO]- 383.17248 208.4
[M+Na-2H]- 345.13330 180.4
[M]+ 324.15808 176.0
[M]- 324.15918 176.0
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.