CID 505476

Chembl3338009

Structural Information

Molecular Formula
C17H11Br2ClN6
SMILES
CC1=CC(=C(C(=C1)Br)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)Cl)Br
InChI
InChI=1S/C17H11Br2ClN6/c1-9-6-12(18)14(13(19)7-9)23-17-25-15(20)24-16(26-17)22-11-4-2-10(8-21)3-5-11/h2-7H,1H3,(H2,22,23,24,25,26)
InChIKey
OBWBCJJBFYDAHK-UHFFFAOYSA-N
Compound name
4-[[4-chloro-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

491.91006 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.91734 169.9
[M+Na]+ 514.89928 182.1
[M-H]- 490.90278 173.6
[M+NH4]+ 509.94388 178.2
[M+K]+ 530.87322 163.3
[M+H-H2O]+ 474.90732 167.8
[M+HCOO]- 536.90826 181.8
[M+CH3COO]- 550.92391 179.1
[M+Na-2H]- 512.88473 175.1
[M]+ 491.90951 196.8
[M]- 491.91061 196.8
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