CID 9803446

Ronomilast

Structural Information

Molecular Formula
C21H13Cl2FN4O2
SMILES
C1=CC2=C(N=C1)N(C=C2C(=O)C(=O)NC3=C(C=NC=C3Cl)Cl)CC4=CC=C(C=C4)F
InChI
InChI=1S/C21H13Cl2FN4O2/c22-16-8-25-9-17(23)18(16)27-21(30)19(29)15-11-28(20-14(15)2-1-7-26-20)10-12-3-5-13(24)6-4-12/h1-9,11H,10H2,(H,25,27,30)
InChIKey
JERXUPDBWDWFCF-UHFFFAOYSA-N
Compound name
N-(3,5-dichloropyridin-4-yl)-2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

536
Patents

442.03995 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.04723 198.1
[M+Na]+ 465.02917 209.4
[M-H]- 441.03267 203.8
[M+NH4]+ 460.07377 207.0
[M+K]+ 481.00311 200.6
[M+H-H2O]+ 425.03721 186.6
[M+HCOO]- 487.03815 208.0
[M+CH3COO]- 501.05380 207.1
[M+Na-2H]- 463.01462 199.0
[M]+ 442.03940 203.7
[M]- 442.04050 203.7
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