CID 486422

Chembl302538

Structural Information

Molecular Formula
C18H17N7O
SMILES
CC1=CC(=CC(=C1OC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)C)N
InChI
InChI=1S/C18H17N7O/c1-10-7-13(20)8-11(2)15(10)26-18-24-16(21)23-17(25-18)22-14-5-3-12(9-19)4-6-14/h3-8H,20H2,1-2H3,(H3,21,22,23,24,25)
InChIKey
XWXUNXSAIARZMJ-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(4-amino-2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.14944 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.15672 187.5
[M+Na]+ 370.13866 197.1
[M-H]- 346.14216 190.4
[M+NH4]+ 365.18326 193.7
[M+K]+ 386.11260 190.4
[M+H-H2O]+ 330.14670 169.4
[M+HCOO]- 392.14764 204.9
[M+CH3COO]- 406.16329 194.6
[M+Na-2H]- 368.12411 189.7
[M]+ 347.14889 180.5
[M]- 347.14999 180.5
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.