CID 44629555

5-(2,3-dichlorophenyl)-n-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine

Structural Information

Molecular Formula
C19H12Cl2N6S
SMILES
C1=CC(=C(C(=C1)Cl)Cl)C2=NC3=C(C=NN3C(=C2)NCC4=CC=NC=C4)SC#N
InChI
InChI=1S/C19H12Cl2N6S/c20-14-3-1-2-13(18(14)21)15-8-17(24-9-12-4-6-23-7-5-12)27-19(26-15)16(10-25-27)28-11-22/h1-8,10,24H,9H2
InChIKey
AHPKUZJCNHGFQA-UHFFFAOYSA-N
Compound name
[5-(2,3-dichlorophenyl)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl] thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

426.02213 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.02941 198.4
[M+Na]+ 449.01135 212.7
[M-H]- 425.01485 201.3
[M+NH4]+ 444.05595 206.1
[M+K]+ 464.98529 201.7
[M+H-H2O]+ 409.01939 181.5
[M+HCOO]- 471.02033 202.1
[M+CH3COO]- 485.03598 205.5
[M+Na-2H]- 446.99680 199.1
[M]+ 426.02158 199.5
[M]- 426.02268 199.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe