CID 453341

133627-27-7

Structural Information

Molecular Formula
C16H18N4O
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C(=C3)C)C)C
InChI
InChI=1S/C16H18N4O/c1-5-20-14-12(7-6-8-17-14)16(21)19(4)13-9-10(2)11(3)18-15(13)20/h6-9H,5H2,1-4H3
InChIKey
BEDHGLWDRNTRSG-UHFFFAOYSA-N
Compound name
2-ethyl-5,6,9-trimethyl-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

2
References

1
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

patents stripe