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]+ 325.165906 179.4
[M+Na]+ 347.147848 185.2
[M-H]- 323.151354 183.1
[M+NH4]+ 342.192453 187.2
[M+K]+ 363.121788 180.1
[M+H-H2O]+ 307.155890 167.4
[M+HCOO]- 369.156831 192.6
[M+CH3COO]- 383.172481 208.4
[M+Na-2H]- 345.133296 180.4
[M]+ 324.15808142 176.0
[M]- 324.15917858 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.