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

literature stripe

Patent stripe

patents stripe