CID 119030928

5-bromo-6-nitro-2,3-dihydro-1h-isoindol-1-one

Structural Information

Molecular Formula
C8H5BrN2O3
SMILES
C1C2=CC(=C(C=C2C(=O)N1)[N+](=O)[O-])Br
InChI
InChI=1S/C8H5BrN2O3/c9-6-1-4-3-10-8(12)5(4)2-7(6)11(13)14/h1-2H,3H2,(H,10,12)
InChIKey
NSZNCBCSKKEKTI-UHFFFAOYSA-N
Compound name
5-bromo-6-nitro-2,3-dihydroisoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.94835 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.95563 147.1
[M+Na]+ 278.93757 159.0
[M-H]- 254.94107 152.4
[M+NH4]+ 273.98217 167.9
[M+K]+ 294.91151 143.8
[M+H-H2O]+ 238.94561 151.4
[M+HCOO]- 300.94655 167.4
[M+CH3COO]- 314.96220 182.3
[M+Na-2H]- 276.92302 155.1
[M]+ 255.94780 163.3
[M]- 255.94890 163.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.