CID 486420

Chembl303226

Structural Information

Molecular Formula
C18H15IN6O
SMILES
CC1=CC(=CC(=C1OC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)C)I
InChI
InChI=1S/C18H15IN6O/c1-10-7-13(19)8-11(2)15(10)26-18-24-16(21)23-17(25-18)22-14-5-3-12(9-20)4-6-14/h3-8H,1-2H3,(H3,21,22,23,24,25)
InChIKey
QSGWYFGIGRTBDI-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(4-iodo-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

458.03522 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.04250 195.3
[M+Na]+ 481.02444 198.8
[M-H]- 457.02794 191.9
[M+NH4]+ 476.06904 197.8
[M+K]+ 496.99838 197.2
[M+H-H2O]+ 441.03248 174.3
[M+HCOO]- 503.03342 207.5
[M+CH3COO]- 517.04907 198.7
[M+Na-2H]- 479.00989 187.1
[M]+ 458.03467 187.5
[M]- 458.03577 187.5
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

No patent data available for this compound.