CID 58956

6-nitro-3-(heptamethyleneiminomethyl)indole

Structural Information

Molecular Formula
C16H21N3O2
SMILES
C1CCCN(CCC1)CC2=CNC3=C2C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H21N3O2/c20-19(21)14-6-7-15-13(11-17-16(15)10-14)12-18-8-4-2-1-3-5-9-18/h6-7,10-11,17H,1-5,8-9,12H2
InChIKey
UWLRIMMNQVSKTB-UHFFFAOYSA-N
Compound name
3-(azocan-1-ylmethyl)-6-nitro-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.1634 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.170676 162.9
[M+Na]+ 310.152618 166.6
[M-H]- 286.156124 164.5
[M+NH4]+ 305.197223 169.2
[M+K]+ 326.126558 163.6
[M+H-H2O]+ 270.160660 159.8
[M+HCOO]- 332.161601 170.8
[M+CH3COO]- 346.177251 226.2
[M+Na-2H]- 308.138066 162.9
[M]+ 287.16285142 160.0
[M]- 287.16394858 160.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.