CID 393556

Nsc695626

Structural Information

Molecular Formula
C13H13N3O2
SMILES
CCCC1C(=O)NC2=CC=CC3=C2N(C1=O)C=N3
InChI
InChI=1S/C13H13N3O2/c1-2-4-8-12(17)15-10-6-3-5-9-11(10)16(7-14-9)13(8)18/h3,5-8H,2,4H2,1H3,(H,15,17)
InChIKey
LRFRFKHDOCURQI-UHFFFAOYSA-N
Compound name
11-propyl-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

243.10077 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.10805 154.3
[M+Na]+ 266.08999 164.5
[M-H]- 242.09349 156.3
[M+NH4]+ 261.13459 171.0
[M+K]+ 282.06393 162.9
[M+H-H2O]+ 226.09803 146.7
[M+HCOO]- 288.09897 171.6
[M+CH3COO]- 302.11462 166.0
[M+Na-2H]- 264.07544 159.4
[M]+ 243.10022 154.1
[M]- 243.10132 154.1
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.