CID 393557

Nsc695627

Structural Information

Molecular Formula
C13H11N3O2
SMILES
C=CCC1C(=O)NC2=CC=CC3=C2N(C1=O)C=N3
InChI
InChI=1S/C13H11N3O2/c1-2-4-8-12(17)15-10-6-3-5-9-11(10)16(7-14-9)13(8)18/h2-3,5-8H,1,4H2,(H,15,17)
InChIKey
MIQRDOMWJJADKA-UHFFFAOYSA-N
Compound name
11-prop-2-enyl-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.08513 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.09241 153.6
[M+Na]+ 264.07435 164.0
[M-H]- 240.07785 155.6
[M+NH4]+ 259.11895 170.2
[M+K]+ 280.04829 161.8
[M+H-H2O]+ 224.08239 146.0
[M+HCOO]- 286.08333 171.0
[M+CH3COO]- 300.09898 165.2
[M+Na-2H]- 262.05980 158.6
[M]+ 241.08458 152.7
[M]- 241.08568 152.7
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.