CID 505414

Schembl5007858

Structural Information

Molecular Formula
C18H14Cl2N8
SMILES
C1=CC(=C(C(=C1)Cl)CC2=NC(=NC(=N2)N=C(N)N)NC3=CC=C(C=C3)C#N)Cl
InChI
InChI=1S/C18H14Cl2N8/c19-13-2-1-3-14(20)12(13)8-15-25-17(28-18(26-15)27-16(22)23)24-11-6-4-10(9-21)5-7-11/h1-7H,8H2,(H5,22,23,24,25,26,27,28)
InChIKey
DKDSTTMMFXPMRU-UHFFFAOYSA-N
Compound name
2-[4-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]-1,3,5-triazin-2-yl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

412.07184 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.07912 200.9
[M+Na]+ 435.06106 210.4
[M-H]- 411.06456 203.4
[M+NH4]+ 430.10566 206.0
[M+K]+ 451.03500 201.8
[M+H-H2O]+ 395.06910 183.3
[M+HCOO]- 457.07004 210.9
[M+CH3COO]- 471.08569 206.6
[M+Na-2H]- 433.04651 202.3
[M]+ 412.07129 195.6
[M]- 412.07239 195.6
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.