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]+ 326.14992 204.6
[M+Na]+ 348.13186 202.4
[M-H]- 324.13536 202.8
[M+NH4]+ 343.17646 203.0
[M+K]+ 364.10580 201.8
[M+H-H2O]+ 308.13990 194.2
[M+HCOO]- 370.14084 203.5
[M+CH3COO]- 384.15649 203.9
[M+Na-2H]- 346.11731 204.4
[M]+ 325.14209 203.1
[M]- 325.14319 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.