CID 453316

133627-03-9

Structural Information

Molecular Formula
C15H14N4O
SMILES
CN1C2=C(N=CC=C2)N(C3=C(C1=O)C=CC=N3)CC=C
InChI
InChI=1S/C15H14N4O/c1-3-10-19-13-11(6-4-8-16-13)15(20)18(2)12-7-5-9-17-14(12)19/h3-9H,1,10H2,2H3
InChIKey
YEPOJOKBYRTORM-UHFFFAOYSA-N
Compound name
9-methyl-2-prop-2-enyl-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

0
Patents

266.11676 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.124036 162.1
[M+Na]+ 289.105978 172.3
[M-H]- 265.109484 163.9
[M+NH4]+ 284.150583 175.0
[M+K]+ 305.079918 170.3
[M+H-H2O]+ 249.114020 152.1
[M+HCOO]- 311.114961 177.7
[M+CH3COO]- 325.130611 172.7
[M+Na-2H]- 287.091426 168.9
[M]+ 266.11621142 160.8
[M]- 266.11730858 160.8
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.