CID 505443

205381-76-6

Structural Information

Molecular Formula
C21H18Cl2N6
SMILES
C1CC1CC(C2=C(C=CC=C2Cl)Cl)C3=NC(=NC(=N3)NC4=CC=C(C=C4)C#N)N
InChI
InChI=1S/C21H18Cl2N6/c22-16-2-1-3-17(23)18(16)15(10-12-4-5-12)19-27-20(25)29-21(28-19)26-14-8-6-13(11-24)7-9-14/h1-3,6-9,12,15H,4-5,10H2,(H3,25,26,27,28,29)
InChIKey
VRKLOWRISOTLDE-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-[2-cyclopropyl-1-(2,6-dichlorophenyl)ethyl]-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.097 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.10428 192.3
[M+Na]+ 447.08622 207.1
[M-H]- 423.08972 198.0
[M+NH4]+ 442.13082 195.1
[M+K]+ 463.06016 193.9
[M+H-H2O]+ 407.09426 178.1
[M+HCOO]- 469.09520 202.0
[M+CH3COO]- 483.11085 199.6
[M+Na-2H]- 445.07167 194.5
[M]+ 424.09645 191.6
[M]- 424.09755 191.6
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.