CID 453314

133627-01-7

Structural Information

Molecular Formula
C16H18N4O
SMILES
CC(C)(C)N1C2=C(C=CC=N2)C(=O)N(C3=C1N=CC=C3)C
InChI
InChI=1S/C16H18N4O/c1-16(2,3)20-13-11(7-5-9-17-13)15(21)19(4)12-8-6-10-18-14(12)20/h5-10H,1-4H3
InChIKey
CNQFYBOQUAUFJV-UHFFFAOYSA-N
Compound name
2-tert-butyl-9-methyl-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

4
References

1
Patents

282.14807 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.15535 169.2
[M+Na]+ 305.13729 179.2
[M-H]- 281.14079 171.3
[M+NH4]+ 300.18189 181.9
[M+K]+ 321.11123 178.1
[M+H-H2O]+ 265.14533 159.7
[M+HCOO]- 327.14627 182.8
[M+CH3COO]- 341.16192 179.5
[M+Na-2H]- 303.12274 176.2
[M]+ 282.14752 168.4
[M]- 282.14862 168.4
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.