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]+ 244.108046 154.3
[M+Na]+ 266.089988 164.5
[M-H]- 242.093494 156.3
[M+NH4]+ 261.134593 171.0
[M+K]+ 282.063928 162.9
[M+H-H2O]+ 226.098030 146.7
[M+HCOO]- 288.098971 171.6
[M+CH3COO]- 302.114621 166.0
[M+Na-2H]- 264.075436 159.4
[M]+ 243.10022142 154.1
[M]- 243.10131858 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.