CID 540456

1-acetyl-5,7-dinitroindoline

Structural Information

Molecular Formula
C10H9N3O5
SMILES
CC(=O)N1CCC2=C1C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C10H9N3O5/c1-6(14)11-3-2-7-4-8(12(15)16)5-9(10(7)11)13(17)18/h4-5H,2-3H2,1H3
InChIKey
KQQKPOGPCKAIFD-UHFFFAOYSA-N
Compound name
1-(5,7-dinitro-2,3-dihydroindol-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

251.05421 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.06149 153.2
[M+Na]+ 274.04343 159.4
[M-H]- 250.04693 156.8
[M+NH4]+ 269.08803 169.4
[M+K]+ 290.01737 149.8
[M+H-H2O]+ 234.05147 155.8
[M+HCOO]- 296.05241 175.9
[M+CH3COO]- 310.06806 183.1
[M+Na-2H]- 272.02888 160.6
[M]+ 251.05366 150.0
[M]- 251.05476 150.0
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