CID 505416

4-[[4-[(2,6-dichlorophenyl)methyl]-6-(4-hydroxybutylamino)-1,3,5-triazin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C21H20Cl2N6O
SMILES
C1=CC(=C(C(=C1)Cl)CC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)NCCCCO)Cl
InChI
InChI=1S/C21H20Cl2N6O/c22-17-4-3-5-18(23)16(17)12-19-27-20(25-10-1-2-11-30)29-21(28-19)26-15-8-6-14(13-24)7-9-15/h3-9,30H,1-2,10-12H2,(H2,25,26,27,28,29)
InChIKey
CXQVVTJLFAKURA-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-(4-hydroxybutylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.10757 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.11485 201.8
[M+Na]+ 465.09679 211.1
[M-H]- 441.10029 202.6
[M+NH4]+ 460.14139 205.9
[M+K]+ 481.07073 201.2
[M+H-H2O]+ 425.10483 184.2
[M+HCOO]- 487.10577 208.7
[M+CH3COO]- 501.12142 207.0
[M+Na-2H]- 463.08224 203.6
[M]+ 442.10702 199.4
[M]- 442.10812 199.4
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.