CID 3052914

Brn 0676317

Structural Information

Molecular Formula
C14H17N3O2
SMILES
C1CCN2C(=O)CN(CC(=O)N2C1)C3=CC=CC=C3
InChI
InChI=1S/C14H17N3O2/c18-13-10-15(12-6-2-1-3-7-12)11-14(19)17-9-5-4-8-16(13)17/h1-3,6-7H,4-5,8-11H2
InChIKey
YYNNCBCMYMYLFA-UHFFFAOYSA-N
Compound name
3-phenyl-2,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,5]triazepine-1,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.13208 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.13936 159.1
[M+Na]+ 282.12130 164.3
[M-H]- 258.12480 162.7
[M+NH4]+ 277.16590 171.5
[M+K]+ 298.09524 164.1
[M+H-H2O]+ 242.12934 148.9
[M+HCOO]- 304.13028 172.5
[M+CH3COO]- 318.14593 168.4
[M+Na-2H]- 280.10675 162.5
[M]+ 259.13153 151.1
[M]- 259.13263 151.1
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.