CID 505450

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

Structural Information

Molecular Formula
C19H15Cl2N5O
SMILES
CCOC1=NC(=NC(=N1)NC2=CC=C(C=C2)C#N)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C19H15Cl2N5O/c1-2-27-19-25-17(10-14-15(20)4-3-5-16(14)21)24-18(26-19)23-13-8-6-12(11-22)7-9-13/h3-9H,2,10H2,1H3,(H,23,24,25,26)
InChIKey
MJLCCFBZHZDUJD-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-ethoxy-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.06537 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.07265 190.1
[M+Na]+ 422.05459 201.5
[M-H]- 398.05809 192.3
[M+NH4]+ 417.09919 196.6
[M+K]+ 438.02853 192.1
[M+H-H2O]+ 382.06263 172.4
[M+HCOO]- 444.06357 197.9
[M+CH3COO]- 458.07922 197.2
[M+Na-2H]- 420.04004 192.5
[M]+ 399.06482 189.2
[M]- 399.06592 189.2
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.