CID 3003207

Chembl70683

Structural Information

Molecular Formula
C17H11Cl2N5S
SMILES
C1=CC(=C(C(=C1)Cl)CC2=NC(=S)N=C(N2)NC3=CC=C(C=C3)C#N)Cl
InChI
InChI=1S/C17H11Cl2N5S/c18-13-2-1-3-14(19)12(13)8-15-22-16(24-17(25)23-15)21-11-6-4-10(9-20)5-7-11/h1-7H,8H2,(H2,21,22,23,24,25)
InChIKey
NHKLHAZNYMOYAF-UHFFFAOYSA-N
Compound name
4-[[6-[(2,6-dichlorophenyl)methyl]-4-sulfanylidene-1H-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

387.01123 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.01851 189.3
[M+Na]+ 410.00045 202.0
[M-H]- 386.00395 191.6
[M+NH4]+ 405.04505 196.7
[M+K]+ 425.97439 191.2
[M+H-H2O]+ 370.00849 173.9
[M+HCOO]- 432.00943 192.1
[M+CH3COO]- 446.02508 196.3
[M+Na-2H]- 407.98590 189.8
[M]+ 387.01068 186.3
[M]- 387.01178 186.3
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