CID 505412

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

Structural Information

Molecular Formula
C19H16Cl2N6O
SMILES
C1=CC(=C(C(=C1)Cl)CC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)NCCO)Cl
InChI
InChI=1S/C19H16Cl2N6O/c20-15-2-1-3-16(21)14(15)10-17-25-18(23-8-9-28)27-19(26-17)24-13-6-4-12(11-22)5-7-13/h1-7,28H,8-10H2,(H2,23,24,25,26,27)
InChIKey
YAMPJSFWROLRMU-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.07626 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.08354 194.9
[M+Na]+ 437.06548 205.0
[M-H]- 413.06898 196.0
[M+NH4]+ 432.11008 200.0
[M+K]+ 453.03942 195.4
[M+H-H2O]+ 397.07352 177.7
[M+HCOO]- 459.07446 202.4
[M+CH3COO]- 473.09011 200.8
[M+Na-2H]- 435.05093 197.5
[M]+ 414.07571 192.0
[M]- 414.07681 192.0
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.