CID 654114

Brn 4763744

Structural Information

Molecular Formula
C18H19N3O3
SMILES
CCOC1=CC=C(C=C1)N2CC(=O)NC3=CC=CC=C3NCC2=O
InChI
InChI=1S/C18H19N3O3/c1-2-24-14-9-7-13(8-10-14)21-12-17(22)20-16-6-4-3-5-15(16)19-11-18(21)23/h3-10,19H,2,11-12H2,1H3,(H,20,22)
InChIKey
OAUAHIZTNCWECU-UHFFFAOYSA-N
Compound name
4-(4-ethoxyphenyl)-1,2,5,7-tetrahydro-1,4,7-benzotriazonine-3,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

325.14264 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.149916 204.6
[M+Na]+ 348.131858 202.4
[M-H]- 324.135364 202.8
[M+NH4]+ 343.176463 203.0
[M+K]+ 364.105798 201.8
[M+H-H2O]+ 308.139900 194.2
[M+HCOO]- 370.140841 203.5
[M+CH3COO]- 384.156491 203.9
[M+Na-2H]- 346.117306 204.4
[M]+ 325.14209142 203.1
[M]- 325.14318858 203.1
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.