CID 472100

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

Structural Information

Molecular Formula
C13H15N3O4
SMILES
CCN1C=C(C2=CC=CC=C21)C(C[N+](=O)[O-])C[N+](=O)[O-]
InChI
InChI=1S/C13H15N3O4/c1-2-14-9-12(11-5-3-4-6-13(11)14)10(7-15(17)18)8-16(19)20/h3-6,9-10H,2,7-8H2,1H3
InChIKey
ZERDXNXBGDEFBQ-UHFFFAOYSA-N
Compound name
3-(1,3-dinitropropan-2-yl)-1-ethylindole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.10626 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.11354 164.1
[M+Na]+ 300.09548 169.8
[M-H]- 276.09898 167.5
[M+NH4]+ 295.14008 179.3
[M+K]+ 316.06942 159.2
[M+H-H2O]+ 260.10352 165.6
[M+HCOO]- 322.10446 188.1
[M+CH3COO]- 336.12011 190.0
[M+Na-2H]- 298.08093 171.8
[M]+ 277.10571 163.7
[M]- 277.10681 163.7
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.