CID 505406

Schembl6277254

Structural Information

Molecular Formula
C24H15Cl2N7
SMILES
C1=CC(=C(C(=C1)Cl)CC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)NC4=CC=C(C=C4)C#N)Cl
InChI
InChI=1S/C24H15Cl2N7/c25-20-2-1-3-21(26)19(20)12-22-31-23(29-17-8-4-15(13-27)5-9-17)33-24(32-22)30-18-10-6-16(14-28)7-11-18/h1-11H,12H2,(H2,29,30,31,32,33)
InChIKey
IJFRVPBWAHBQCU-UHFFFAOYSA-N
Compound name
4-[[4-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

471.0766 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.08388 206.8
[M+Na]+ 494.06582 216.9
[M-H]- 470.06932 208.0
[M+NH4]+ 489.11042 208.3
[M+K]+ 510.03976 205.9
[M+H-H2O]+ 454.07386 186.5
[M+HCOO]- 516.07480 209.8
[M+CH3COO]- 530.09045 208.8
[M+Na-2H]- 492.05127 205.8
[M]+ 471.07605 199.1
[M]- 471.07715 199.1
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

patents stripe