CID 505494

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

Structural Information

Molecular Formula
C16H10Cl2N6OS
SMILES
C1=CC(=C(C(=C1)Cl)SC2=NC(=NC(=N2)NO)NC3=CC=C(C=C3)C#N)Cl
InChI
InChI=1S/C16H10Cl2N6OS/c17-11-2-1-3-12(18)13(11)26-16-22-14(21-15(23-16)24-25)20-10-6-4-9(8-19)5-7-10/h1-7,25H,(H2,20,21,22,23,24)
InChIKey
YAJAMPRALDIMQI-UHFFFAOYSA-N
Compound name
4-[[4-(2,6-dichlorophenyl)sulfanyl-6-(hydroxyamino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.00137 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.00865 189.8
[M+Na]+ 426.99059 201.3
[M-H]- 402.99409 192.2
[M+NH4]+ 422.03519 196.2
[M+K]+ 442.96453 192.4
[M+H-H2O]+ 386.99863 174.4
[M+HCOO]- 448.99957 193.8
[M+CH3COO]- 463.01522 196.6
[M+Na-2H]- 424.97604 191.9
[M]+ 404.00082 187.8
[M]- 404.00192 187.8
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.