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]+ 267.12404 162.1
[M+Na]+ 289.10598 172.3
[M-H]- 265.10948 163.9
[M+NH4]+ 284.15058 175.0
[M+K]+ 305.07992 170.3
[M+H-H2O]+ 249.11402 152.1
[M+HCOO]- 311.11496 177.7
[M+CH3COO]- 325.13061 172.7
[M+Na-2H]- 287.09143 168.9
[M]+ 266.11621 160.8
[M]- 266.11731 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.