CID 505514

4-[[4-amino-6-(2,4,5-trichlorophenyl)sulfanyl-1,3,5-triazin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C16H9Cl3N6S
SMILES
C1=CC(=CC=C1C#N)NC2=NC(=NC(=N2)N)SC3=CC(=C(C=C3Cl)Cl)Cl
InChI
InChI=1S/C16H9Cl3N6S/c17-10-5-12(19)13(6-11(10)18)26-16-24-14(21)23-15(25-16)22-9-3-1-8(7-20)2-4-9/h1-6H,(H3,21,22,23,24,25)
InChIKey
KDJPYIMEYADYDE-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,4,5-trichlorophenyl)sulfanyl-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.9675 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.97478 193.4
[M+Na]+ 444.95672 206.0
[M-H]- 420.96022 195.7
[M+NH4]+ 440.00132 200.1
[M+K]+ 460.93066 196.8
[M+H-H2O]+ 404.96476 178.7
[M+HCOO]- 466.96570 193.2
[M+CH3COO]- 480.98135 199.9
[M+Na-2H]- 442.94217 193.1
[M]+ 421.96695 191.6
[M]- 421.96805 191.6
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.