CID 470732

Bdbm2083

Structural Information

Molecular Formula
C20H20N6O
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCC4=CN=CN=C4)C
InChI
InChI=1S/C20H20N6O/c1-3-26-18-16(20(27)25(2)17-5-4-8-23-19(17)26)9-14(12-24-18)6-7-15-10-21-13-22-11-15/h4-5,8-13H,3,6-7H2,1-2H3
InChIKey
CCLSSWNMCMQYPS-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-13-(2-pyrimidin-5-ylethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

360.16986 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.17714 193.9
[M+Na]+ 383.15908 204.3
[M-H]- 359.16258 196.0
[M+NH4]+ 378.20368 200.3
[M+K]+ 399.13302 200.1
[M+H-H2O]+ 343.16712 179.8
[M+HCOO]- 405.16806 206.0
[M+CH3COO]- 419.18371 201.6
[M+Na-2H]- 381.14453 199.2
[M]+ 360.16931 193.4
[M]- 360.17041 193.4
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.