CID 465254

Chembl163954

Structural Information

Molecular Formula
C13H15N3O2
SMILES
CCCN1CC2=C3C(=CC=C2)NC(=O)N3CC1=O
InChI
InChI=1S/C13H15N3O2/c1-2-6-15-7-9-4-3-5-10-12(9)16(8-11(15)17)13(18)14-10/h3-5H,2,6-8H2,1H3,(H,14,18)
InChIKey
DNXNDEUTFMLBOK-UHFFFAOYSA-N
Compound name
10-propyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

245.11642 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.12370 154.7
[M+Na]+ 268.10564 164.9
[M-H]- 244.10914 156.7
[M+NH4]+ 263.15024 171.4
[M+K]+ 284.07958 163.2
[M+H-H2O]+ 228.11368 147.1
[M+HCOO]- 290.11462 172.0
[M+CH3COO]- 304.13027 166.3
[M+Na-2H]- 266.09109 159.7
[M]+ 245.11587 154.5
[M]- 245.11697 154.5
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.