CID 486448

Chembl71042

Structural Information

Molecular Formula
C17H10Cl2FN5
SMILES
C1=CC(=C(C(=C1)Cl)CC2=NC(=NC(=N2)F)NC3=CC=C(C=C3)C#N)Cl
InChI
InChI=1S/C17H10Cl2FN5/c18-13-2-1-3-14(19)12(13)8-15-23-16(20)25-17(24-15)22-11-6-4-10(9-21)5-7-11/h1-7H,8H2,(H,22,23,24,25)
InChIKey
VJXCZDGOEADXSD-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-fluoro-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

373.02972 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.03700 181.1
[M+Na]+ 396.01894 193.5
[M-H]- 372.02244 182.2
[M+NH4]+ 391.06354 188.6
[M+K]+ 411.99288 183.4
[M+H-H2O]+ 356.02698 163.1
[M+HCOO]- 418.02792 188.5
[M+CH3COO]- 432.04357 188.6
[M+Na-2H]- 394.00439 184.0
[M]+ 373.02917 177.6
[M]- 373.03027 177.6
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