CID 486437

Chembl70990

Structural Information

Molecular Formula
C18H13Cl2N5S
SMILES
CSC1=NC(=NC(=N1)NC2=CC=C(C=C2)C#N)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C18H13Cl2N5S/c1-26-18-24-16(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
MHRMFQSGDZLISQ-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

401.0269 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.03418 190.9
[M+Na]+ 424.01612 203.3
[M-H]- 400.01962 194.2
[M+NH4]+ 419.06072 198.5
[M+K]+ 439.99006 193.6
[M+H-H2O]+ 384.02416 174.9
[M+HCOO]- 446.02510 194.6
[M+CH3COO]- 460.04075 198.2
[M+Na-2H]- 422.00157 191.5
[M]+ 401.02635 190.4
[M]- 401.02745 190.4
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

patents stripe