CID 3076272

Brn 4758450

Structural Information

Molecular Formula
C17H17N3O2
SMILES
CC1=CC=C(C=C1)N2CC(=O)NC3=CC=CC=C3NCC2=O
InChI
InChI=1S/C17H17N3O2/c1-12-6-8-13(9-7-12)20-11-16(21)19-15-5-3-2-4-14(15)18-10-17(20)22/h2-9,18H,10-11H2,1H3,(H,19,21)
InChIKey
UDXMCOHIBBMWPP-UHFFFAOYSA-N
Compound name
4-(4-methylphenyl)-1,2,5,7-tetrahydro-1,4,7-benzotriazonine-3,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.13208 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.13936 202.0
[M+Na]+ 318.12130 200.0
[M-H]- 294.12480 200.3
[M+NH4]+ 313.16590 200.5
[M+K]+ 334.09524 199.3
[M+H-H2O]+ 278.12934 191.7
[M+HCOO]- 340.13028 201.0
[M+CH3COO]- 354.14593 201.5
[M+Na-2H]- 316.10675 202.1
[M]+ 295.13153 200.6
[M]- 295.13263 200.6
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.