CID 135566395

(4z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino}methylidene)isoquinoline-1,3(2h,4h)-dione

Structural Information

Molecular Formula
C21H20BrN3O2
SMILES
C1CCN(C1)CC2=CC=C(C=C2)N=CC3=C(NC(=O)C4=C3C=C(C=C4)Br)O
InChI
InChI=1S/C21H20BrN3O2/c22-15-5-8-17-18(11-15)19(21(27)24-20(17)26)12-23-16-6-3-14(4-7-16)13-25-9-1-2-10-25/h3-8,11-12H,1-2,9-10,13H2,(H2,24,26,27)
InChIKey
RZPRSYVDBXYUML-UHFFFAOYSA-N
Compound name
6-bromo-3-hydroxy-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

425.07388 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.08116 194.1
[M+Na]+ 448.06310 203.8
[M-H]- 424.06660 203.1
[M+NH4]+ 443.10770 207.0
[M+K]+ 464.03704 189.5
[M+H-H2O]+ 408.07114 190.8
[M+HCOO]- 470.07208 210.3
[M+CH3COO]- 484.08773 204.7
[M+Na-2H]- 446.04855 196.3
[M]+ 425.07333 210.1
[M]- 425.07443 210.1
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