CID 486370

4-[[4-amino-6-(4-bromo-2,6-dimethyl-phenyl)sulfanyl-pyrimidin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C19H16BrN5S
SMILES
CC1=CC(=CC(=C1SC2=NC(=NC(=C2)N)NC3=CC=C(C=C3)C#N)C)Br
InChI
InChI=1S/C19H16BrN5S/c1-11-7-14(20)8-12(2)18(11)26-17-9-16(22)24-19(25-17)23-15-5-3-13(10-21)4-6-15/h3-9H,1-2H3,(H3,22,23,24,25)
InChIKey
KGVDZEBIRBMMKB-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(4-bromo-2,6-dimethylphenyl)sulfanylpyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

425.03098 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.03826 185.3
[M+Na]+ 448.02020 198.9
[M-H]- 424.02370 191.4
[M+NH4]+ 443.06480 195.3
[M+K]+ 463.99414 183.2
[M+H-H2O]+ 408.02824 174.9
[M+HCOO]- 470.02918 199.1
[M+CH3COO]- 484.04483 194.9
[M+Na-2H]- 446.00565 187.3
[M]+ 425.03043 197.5
[M]- 425.03153 197.5
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.