CID 453311

133626-99-0

Structural Information

Molecular Formula
C16H16N4O
SMILES
C1CCC(C1)N2C3=C(C=CC=N3)C(=O)NC4=C2N=CC=C4
InChI
InChI=1S/C16H16N4O/c21-16-12-7-3-9-17-14(12)20(11-5-1-2-6-11)15-13(19-16)8-4-10-18-15/h3-4,7-11H,1-2,5-6H2,(H,19,21)
InChIKey
CMRDFJSGFJQBNO-UHFFFAOYSA-N
Compound name
2-cyclopentyl-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

1
Patents

280.13242 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.13970 166.6
[M+Na]+ 303.12164 174.2
[M-H]- 279.12514 169.7
[M+NH4]+ 298.16624 179.2
[M+K]+ 319.09558 170.8
[M+H-H2O]+ 263.12968 155.9
[M+HCOO]- 325.13062 179.7
[M+CH3COO]- 339.14627 175.7
[M+Na-2H]- 301.10709 170.2
[M]+ 280.13187 159.9
[M]- 280.13297 159.9
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