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 178.9
[M+Na]+ 392.00052 193.8
[M-H]- 368.00402 185.5
[M+NH4]+ 387.04512 195.2
[M+K]+ 407.97446 180.2
[M+H-H2O]+ 352.00856 177.1
[M+HCOO]- 414.00950 194.0
[M+CH3COO]- 428.02515 191.7
[M+Na-2H]- 389.98597 182.9
[M]+ 369.01075 199.8
[M]- 369.01185 199.8
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.