CID 486441

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

Structural Information

Molecular Formula
C18H13Cl2N5OS
SMILES
COSC1=NC(=NC(=N1)NC2=CC=C(C=C2)C#N)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C18H13Cl2N5OS/c1-26-27-18-24-16(9-13-14(19)3-2-4-15(13)20)23-17(25-18)22-12-7-5-11(10-21)6-8-12/h2-8H,9H2,1H3,(H,22,23,24,25)
InChIKey
JUBZKEABKOAVTN-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-methoxysulfanyl-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

417.0218 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.02908 192.6
[M+Na]+ 440.01102 204.7
[M-H]- 416.01452 196.0
[M+NH4]+ 435.05562 199.5
[M+K]+ 455.98496 195.7
[M+H-H2O]+ 400.01906 176.4
[M+HCOO]- 462.02000 196.5
[M+CH3COO]- 476.03565 199.8
[M+Na-2H]- 437.99647 193.5
[M]+ 417.02125 193.3
[M]- 417.02235 193.3
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.