CID 505435

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

Structural Information

Molecular Formula
C17H12F2N6
SMILES
C1=CC(=CC=C1C#N)NC2=NC(=NC(=N2)N)CC3=C(C=CC(=C3)F)F
InChI
InChI=1S/C17H12F2N6/c18-12-3-6-14(19)11(7-12)8-15-23-16(21)25-17(24-15)22-13-4-1-10(9-20)2-5-13/h1-7H,8H2,(H3,21,22,23,24,25)
InChIKey
WGDSUKGHRDFAOY-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-[(2,5-difluorophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.10916 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.11644 177.5
[M+Na]+ 361.09838 187.8
[M-H]- 337.10188 178.0
[M+NH4]+ 356.14298 184.3
[M+K]+ 377.07232 179.6
[M+H-H2O]+ 321.10642 157.8
[M+HCOO]- 383.10736 193.0
[M+CH3COO]- 397.12301 184.7
[M+Na-2H]- 359.08383 180.5
[M]+ 338.10861 168.3
[M]- 338.10971 168.3
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.