CID 505515

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

Structural Information

Molecular Formula
C16H10F2N6S
SMILES
C1=CC(=CC=C1C#N)NC2=NC(=NC(=N2)N)SC3=C(C=C(C=C3)F)F
InChI
InChI=1S/C16H10F2N6S/c17-10-3-6-13(12(18)7-10)25-16-23-14(20)22-15(24-16)21-11-4-1-9(8-19)2-5-11/h1-7H,(H3,20,21,22,23,24)
InChIKey
AAUHFQVJABZWFR-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,4-difluorophenyl)sulfanyl-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.06558 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.07286 179.8
[M+Na]+ 379.05480 191.1
[M-H]- 355.05830 181.0
[M+NH4]+ 374.09940 186.8
[M+K]+ 395.02874 182.7
[M+H-H2O]+ 339.06284 161.2
[M+HCOO]- 401.06378 191.1
[M+CH3COO]- 415.07943 187.1
[M+Na-2H]- 377.04025 181.3
[M]+ 356.06503 172.5
[M]- 356.06613 172.5
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.