CID 472104

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

Structural Information

Molecular Formula
C17H15N3O4
SMILES
C1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)C(C[N+](=O)[O-])C[N+](=O)[O-]
InChI
InChI=1S/C17H15N3O4/c21-19(22)10-13(11-20(23)24)16-14-8-4-5-9-15(14)18-17(16)12-6-2-1-3-7-12/h1-9,13,18H,10-11H2
InChIKey
CYDZVBJIEAXISV-UHFFFAOYSA-N
Compound name
3-(1,3-dinitropropan-2-yl)-2-phenyl-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.10626 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.11354 174.3
[M+Na]+ 348.09548 178.2
[M-H]- 324.09898 179.2
[M+NH4]+ 343.14008 186.1
[M+K]+ 364.06942 165.5
[M+H-H2O]+ 308.10352 174.4
[M+HCOO]- 370.10446 196.6
[M+CH3COO]- 384.12011 195.1
[M+Na-2H]- 346.08093 182.0
[M]+ 325.10571 170.9
[M]- 325.10681 170.9
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.