CID 9803788

Parogrelil hydrochloride

Structural Information

Molecular Formula
C19H18BrClN4O2
SMILES
C1=CC(=CN=C1)CNC2=C(C(=O)NN=C2OCCCC3=CC=C(C=C3)Cl)Br
InChI
InChI=1S/C19H18BrClN4O2/c20-16-17(23-12-14-3-1-9-22-11-14)19(25-24-18(16)26)27-10-2-4-13-5-7-15(21)8-6-13/h1,3,5-9,11H,2,4,10,12H2,(H2,23,24,26)
InChIKey
YJMYSLFFZJUXOA-UHFFFAOYSA-N
Compound name
5-bromo-3-[3-(4-chlorophenyl)propoxy]-4-(pyridin-3-ylmethylamino)-1H-pyridazin-6-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

18
References

1279
Patents

448.03018 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.03746 189.8
[M+Na]+ 471.01940 200.7
[M-H]- 447.02290 196.4
[M+NH4]+ 466.06400 198.7
[M+K]+ 486.99334 185.0
[M+H-H2O]+ 431.02744 185.4
[M+HCOO]- 493.02838 202.8
[M+CH3COO]- 507.04403 200.1
[M+Na-2H]- 469.00485 195.7
[M]+ 448.02963 210.9
[M]- 448.03073 210.9
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