CID 460379

Chembl2115336

Structural Information

Molecular Formula
C16H18N4O
SMILES
CCN1C2=C(N=C(C(=C2)C)C)N(C(=O)C3=C1N=CC=C3)C
InChI
InChI=1S/C16H18N4O/c1-5-20-13-9-10(2)11(3)18-15(13)19(4)16(21)12-7-6-8-17-14(12)20/h6-9H,5H2,1-4H3
InChIKey
RNAGXXMTORDUQK-UHFFFAOYSA-N
Compound name
2-ethyl-10,13,14-trimethyl-2,4,10,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.14807 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.15535 168.2
[M+Na]+ 305.13729 179.5
[M-H]- 281.14079 170.7
[M+NH4]+ 300.18189 181.3
[M+K]+ 321.11123 178.0
[M+H-H2O]+ 265.14533 158.5
[M+HCOO]- 327.14627 183.3
[M+CH3COO]- 341.16192 179.0
[M+Na-2H]- 303.12274 173.1
[M]+ 282.14752 168.7
[M]- 282.14862 168.7
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

No patent data available for this compound.