CID 505513

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

Structural Information

Molecular Formula
C16H10ClFN6S
SMILES
C1=CC(=CC=C1C#N)NC2=NC(=NC(=N2)N)SC3=C(C=C(C=C3)F)Cl
InChI
InChI=1S/C16H10ClFN6S/c17-12-7-10(18)3-6-13(12)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
JQZLHBMGJUPTGS-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2-chloro-4-fluorophenyl)sulfanyl-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.036 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.04328 184.3
[M+Na]+ 395.02522 196.3
[M-H]- 371.02872 186.7
[M+NH4]+ 390.06982 191.7
[M+K]+ 410.99916 187.1
[M+H-H2O]+ 355.03326 167.1
[M+HCOO]- 417.03420 192.4
[M+CH3COO]- 431.04985 191.8
[M+Na-2H]- 393.01067 185.8
[M]+ 372.03545 179.9
[M]- 372.03655 179.9
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.