CID 43152084

3-bromo-5-nitro-1h-indole

Structural Information

Molecular Formula
C8H5BrN2O2
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C(=CN2)Br
InChI
InChI=1S/C8H5BrN2O2/c9-7-4-10-8-2-1-5(11(12)13)3-6(7)8/h1-4,10H
InChIKey
LBTWTOYAMQQAKO-UHFFFAOYSA-N
Compound name
3-bromo-5-nitro-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

239.95345 Da
Monoisotopic Mass

2.6
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

literature stripe

Patent stripe

patents stripe