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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.