CID 505522

4-[[4-amino-6-(2-chloro-4-fluoro-5-methyl-anilino)-1,3,5-triazin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C17H13ClFN7
SMILES
CC1=CC(=C(C=C1F)Cl)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N
InChI
InChI=1S/C17H13ClFN7/c1-9-6-14(12(18)7-13(9)19)23-17-25-15(21)24-16(26-17)22-11-4-2-10(8-20)3-5-11/h2-7H,1H3,(H4,21,22,23,24,25,26)
InChIKey
VNQFWXFZGMDPNZ-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2-chloro-4-fluoro-5-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.09048 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.09776 187.7
[M+Na]+ 392.07970 198.6
[M-H]- 368.08320 189.5
[M+NH4]+ 387.12430 194.2
[M+K]+ 408.05364 190.0
[M+H-H2O]+ 352.08774 169.4
[M+HCOO]- 414.08868 200.8
[M+CH3COO]- 428.10433 194.7
[M+Na-2H]- 390.06515 190.4
[M]+ 369.08993 181.3
[M]- 369.09103 181.3
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.