CID 488768

4-[[4-(4-bromo-2,6-dichloro-phenyl)sulfanylpyrimidin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C17H9BrCl2N4S
SMILES
C1=CC(=CC=C1C#N)NC2=NC=CC(=N2)SC3=C(C=C(C=C3Cl)Br)Cl
InChI
InChI=1S/C17H9BrCl2N4S/c18-11-7-13(19)16(14(20)8-11)25-15-5-6-22-17(24-15)23-12-3-1-10(9-21)2-4-12/h1-8H,(H,22,23,24)
InChIKey
YJTUFBOPZSTLKK-UHFFFAOYSA-N
Compound name
4-[[4-(4-bromo-2,6-dichlorophenyl)sulfanylpyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.91083 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.91811 181.0
[M+Na]+ 472.90005 197.3
[M-H]- 448.90355 187.3
[M+NH4]+ 467.94465 192.1
[M+K]+ 488.87399 180.1
[M+H-H2O]+ 432.90809 172.8
[M+HCOO]- 494.90903 187.3
[M+CH3COO]- 508.92468 191.3
[M+Na-2H]- 470.88550 184.3
[M]+ 449.91028 196.7
[M]- 449.91138 196.7
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.