CID 472098

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

Structural Information

Molecular Formula
C11H11N3O4
SMILES
C1=CC=C2C(=C1)C(=CN2)C(C[N+](=O)[O-])C[N+](=O)[O-]
InChI
InChI=1S/C11H11N3O4/c15-13(16)6-8(7-14(17)18)10-5-12-11-4-2-1-3-9(10)11/h1-5,8,12H,6-7H2
InChIKey
UYZHCASXEHRCRF-UHFFFAOYSA-N
Compound name
3-(1,3-dinitropropan-2-yl)-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

249.07495 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.082226 153.3
[M+Na]+ 272.064168 158.6
[M-H]- 248.067674 155.4
[M+NH4]+ 267.108773 168.6
[M+K]+ 288.038108 147.6
[M+H-H2O]+ 232.072210 155.2
[M+HCOO]- 294.073151 176.7
[M+CH3COO]- 308.088801 180.2
[M+Na-2H]- 270.049616 162.4
[M]+ 249.07440142 150.2
[M]- 249.07549858 150.2
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