CID 20900

1-(5-nitro-1h-indol-3-yl)ethan-1-one

Structural Information

Molecular Formula
C10H8N2O3
SMILES
CC(=O)C1=CNC2=C1C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H8N2O3/c1-6(13)9-5-11-10-3-2-7(12(14)15)4-8(9)10/h2-5,11H,1H3
InChIKey
MKWCZAGQLZTPIE-UHFFFAOYSA-N
Compound name
1-(5-nitro-1H-indol-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

204.0535 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.06078 139.4
[M+Na]+ 227.04272 148.5
[M-H]- 203.04622 142.4
[M+NH4]+ 222.08732 158.6
[M+K]+ 243.01666 141.3
[M+H-H2O]+ 187.05076 138.1
[M+HCOO]- 249.05170 163.5
[M+CH3COO]- 263.06735 176.8
[M+Na-2H]- 225.02817 147.2
[M]+ 204.05295 138.9
[M]- 204.05405 138.9
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