CID 1108211

51461-22-4

Structural Information

Molecular Formula
C17H12BrN3O2
SMILES
CC1=C(C(=NN1)C)N2C(=O)C3=C4C(=C(C=C3)Br)C=CC=C4C2=O
InChI
InChI=1S/C17H12BrN3O2/c1-8-15(9(2)20-19-8)21-16(22)11-5-3-4-10-13(18)7-6-12(14(10)11)17(21)23/h3-7H,1-2H3,(H,19,20)
InChIKey
UKRUVKDTLCRXNL-UHFFFAOYSA-N
Compound name
6-bromo-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

369.0113 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.01858 181.2
[M+Na]+ 392.00052 187.5
[M+NH4]+ 387.04512 185.0
[M+K]+ 407.97446 187.4
[M-H]- 368.00402 182.1
[M+Na-2H]- 389.98597 182.7
[M]+ 369.01075 181.2
[M]- 369.01185 181.2
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.