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

literature stripe

Patent stripe

patents stripe