CID 2729243

62368-07-4

Structural Information

Molecular Formula
C10H9BrN2O3
SMILES
CC(=O)N1CCC2=C1C(=CC(=C2)Br)[N+](=O)[O-]
InChI
InChI=1S/C10H9BrN2O3/c1-6(14)12-3-2-7-4-8(11)5-9(10(7)12)13(15)16/h4-5H,2-3H2,1H3
InChIKey
RCELVCGNAKOBPO-UHFFFAOYSA-N
Compound name
1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

57
Patents

283.97964 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.986916 156.6
[M+Na]+ 306.968858 168.0
[M-H]- 282.972364 163.0
[M+NH4]+ 302.013463 177.0
[M+K]+ 322.942798 153.6
[M+H-H2O]+ 266.976900 160.5
[M+HCOO]- 328.977841 176.7
[M+CH3COO]- 342.993491 190.6
[M+Na-2H]- 304.954306 162.8
[M]+ 283.97909142 174.5
[M]- 283.98018858 174.5
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