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]+ 296.139356 202.0
[M+Na]+ 318.121298 200.0
[M-H]- 294.124804 200.3
[M+NH4]+ 313.165903 200.5
[M+K]+ 334.095238 199.3
[M+H-H2O]+ 278.129340 191.7
[M+HCOO]- 340.130281 201.0
[M+CH3COO]- 354.145931 201.5
[M+Na-2H]- 316.106746 202.1
[M]+ 295.13153142 200.6
[M]- 295.13262858 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.