CID 816685

5-bromo-7-nitro-1h-indole

Structural Information

Molecular Formula
C8H5BrN2O2
SMILES
C1=CNC2=C(C=C(C=C21)Br)[N+](=O)[O-]
InChI
InChI=1S/C8H5BrN2O2/c9-6-3-5-1-2-10-8(5)7(4-6)11(12)13/h1-4,10H
InChIKey
WERRDKWLHFDNTO-UHFFFAOYSA-N
Compound name
5-bromo-7-nitro-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

239.95345 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.96073 142.6
[M+Na]+ 262.94267 155.5
[M-H]- 238.94617 148.2
[M+NH4]+ 257.98727 164.1
[M+K]+ 278.91661 140.1
[M+H-H2O]+ 222.95071 146.8
[M+HCOO]- 284.95165 165.3
[M+CH3COO]- 298.96730 179.7
[M+Na-2H]- 260.92812 152.8
[M]+ 239.95290 160.6
[M]- 239.95400 160.6
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

patents stripe