CID 505539

Schembl1181733

Structural Information

Molecular Formula
C22H20N6O2
SMILES
CC1=CC(=C(C2=C1CCC2)OC3=NC(=NC(=N3)NC4=CC=C(C=C4)C#N)N)C(=O)C
InChI
InChI=1S/C22H20N6O2/c1-12-10-18(13(2)29)19(17-5-3-4-16(12)17)30-22-27-20(24)26-21(28-22)25-15-8-6-14(11-23)7-9-15/h6-10H,3-5H2,1-2H3,(H3,24,25,26,27,28)
InChIKey
UXIAXNIFQFODAB-UHFFFAOYSA-N
Compound name
4-[[4-[(5-acetyl-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-6-amino-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

400.16476 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.17204 199.1
[M+Na]+ 423.15398 208.2
[M-H]- 399.15748 202.8
[M+NH4]+ 418.19858 205.9
[M+K]+ 439.12792 199.9
[M+H-H2O]+ 383.16202 181.0
[M+HCOO]- 445.16296 213.6
[M+CH3COO]- 459.17861 205.5
[M+Na-2H]- 421.13943 198.4
[M]+ 400.16421 193.3
[M]- 400.16531 193.3
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

patents stripe