CID 136627439

57591-36-3

Structural Information

Molecular Formula
C16H12N4O
SMILES
CC1=CC=C(C=C1)N2C(=O)N=C3C(=N2)C4=CC=CC=C4N3
InChI
InChI=1S/C16H12N4O/c1-10-6-8-11(9-7-10)20-16(21)18-15-14(19-20)12-4-2-3-5-13(12)17-15/h2-9H,1H3,(H,17,18,21)
InChIKey
GCVRBTWKXGTPLV-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)-5H-[1,2,4]triazino[5,6-b]indol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.1011 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.10838 164.0
[M+Na]+ 299.09032 176.9
[M-H]- 275.09382 167.4
[M+NH4]+ 294.13492 178.1
[M+K]+ 315.06426 169.1
[M+H-H2O]+ 259.09836 154.1
[M+HCOO]- 321.09930 182.7
[M+CH3COO]- 335.11495 175.7
[M+Na-2H]- 297.07577 171.3
[M]+ 276.10055 165.9
[M]- 276.10165 165.9
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.