CID 505512

Schembl1181633

Structural Information

Molecular Formula
C16H10Cl2N6S
SMILES
C1=CC(=CC=C1C#N)NC2=NC(=NC(=N2)N)SC3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C16H10Cl2N6S/c17-10-3-6-13(12(18)7-10)25-16-23-14(20)22-15(24-16)21-11-4-1-9(8-19)2-5-11/h1-7H,(H3,20,21,22,23,24)
InChIKey
RPDCUKVOCJJJPQ-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,4-dichlorophenyl)sulfanyl-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

388.00647 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.01375 188.7
[M+Na]+ 410.99569 201.0
[M-H]- 386.99919 191.8
[M+NH4]+ 406.04029 196.1
[M+K]+ 426.96963 191.6
[M+H-H2O]+ 371.00373 173.1
[M+HCOO]- 433.00467 193.2
[M+CH3COO]- 447.02032 195.9
[M+Na-2H]- 408.98114 189.9
[M]+ 388.00592 186.2
[M]- 388.00702 186.2
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

patents stripe