CID 472106

1-ethyl-3-[2-nitro-1-(nitromethyl)ethyl]-2-phenyl-indole

Structural Information

Molecular Formula
C19H19N3O4
SMILES
CCN1C2=CC=CC=C2C(=C1C3=CC=CC=C3)C(C[N+](=O)[O-])C[N+](=O)[O-]
InChI
InChI=1S/C19H19N3O4/c1-2-20-17-11-7-6-10-16(17)18(15(12-21(23)24)13-22(25)26)19(20)14-8-4-3-5-9-14/h3-11,15H,2,12-13H2,1H3
InChIKey
UJWXQYZDPKVSCN-UHFFFAOYSA-N
Compound name
3-(1,3-dinitropropan-2-yl)-1-ethyl-2-phenylindole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.13754 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.14482 185.6
[M+Na]+ 376.12676 189.9
[M-H]- 352.13026 191.8
[M+NH4]+ 371.17136 197.2
[M+K]+ 392.10070 177.6
[M+H-H2O]+ 336.13480 185.2
[M+HCOO]- 398.13574 208.5
[M+CH3COO]- 412.15139 204.7
[M+Na-2H]- 374.11221 191.8
[M]+ 353.13699 184.9
[M]- 353.13809 184.9
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

No patent data available for this compound.