CID 139202520

2-(5-bromo-2-oxo-3-(2-oxo-2-phenylethyl)indolin-3-yl)malononitrile

Structural Information

Molecular Formula
C19H12BrN3O2
SMILES
C1=CC=C(C=C1)C(=O)C[C@]2(C3=C(C=CC(=C3)Br)NC2=O)C(C#N)C#N
InChI
InChI=1S/C19H12BrN3O2/c20-14-6-7-16-15(8-14)19(18(25)23-16,13(10-21)11-22)9-17(24)12-4-2-1-3-5-12/h1-8,13H,9H2,(H,23,25)/t19-/m1/s1
InChIKey
OKOFHDNADSOQFJ-LJQANCHMSA-N
Compound name
2-[(3R)-5-bromo-2-oxo-3-phenacyl-1H-indol-3-yl]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.0113 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.01858 189.9
[M+Na]+ 416.00052 202.9
[M-H]- 392.00402 192.5
[M+NH4]+ 411.04512 200.9
[M+K]+ 431.97446 187.3
[M+H-H2O]+ 376.00856 178.0
[M+HCOO]- 438.00950 200.4
[M+CH3COO]- 452.02515 195.9
[M+Na-2H]- 413.98597 189.0
[M]+ 393.01075 193.1
[M]- 393.01185 193.1
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

No patent data available for this compound.