CID 10111591

Ky-04031

Structural Information

Molecular Formula
C21H20N8O
SMILES
COC1=NC(=NC(=N1)NC2=CC3=C(C=C2)NN=C3)NCCC4=CNC5=CC=CC=C54
InChI
InChI=1S/C21H20N8O/c1-30-21-27-19(22-9-8-13-11-23-18-5-3-2-4-16(13)18)26-20(28-21)25-15-6-7-17-14(10-15)12-24-29-17/h2-7,10-12,23H,8-9H2,1H3,(H,24,29)(H2,22,25,26,27,28)
InChIKey
NSJQROISOSHTBB-UHFFFAOYSA-N
Compound name
2-N-(1H-indazol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

10
Patents

400.176 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.18328 186.9
[M+Na]+ 423.16522 196.7
[M-H]- 399.16872 190.7
[M+NH4]+ 418.20982 193.4
[M+K]+ 439.13916 187.4
[M+H-H2O]+ 383.17326 175.4
[M+HCOO]- 445.17420 205.2
[M+CH3COO]- 459.18985 195.3
[M+Na-2H]- 421.15067 194.0
[M]+ 400.17545 189.3
[M]- 400.17655 189.3
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

patents stripe