CID 58955

5-nitro-3-(heptamethyleneiminomethyl)indole

Structural Information

Molecular Formula
C16H21N3O2
SMILES
C1CCCN(CCC1)CC2=CNC3=C2C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H21N3O2/c20-19(21)14-6-7-16-15(10-14)13(11-17-16)12-18-8-4-2-1-3-5-9-18/h6-7,10-11,17H,1-5,8-9,12H2
InChIKey
MSMUAQKPNKYOPC-UHFFFAOYSA-N
Compound name
3-(azocan-1-ylmethyl)-5-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]+ 288.17068 162.9
[M+Na]+ 310.15262 166.6
[M-H]- 286.15612 164.5
[M+NH4]+ 305.19722 169.2
[M+K]+ 326.12656 163.6
[M+H-H2O]+ 270.16066 159.8
[M+HCOO]- 332.16160 170.8
[M+CH3COO]- 346.17725 226.2
[M+Na-2H]- 308.13807 162.9
[M]+ 287.16285 160.0
[M]- 287.16395 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.