CID 59018

6-nitro-3-(hexamethyleneiminomethyl)indole hydrochloride

Structural Information

Molecular Formula
C15H19N3O2
SMILES
C1CCCN(CC1)CC2=CNC3=C2C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H19N3O2/c19-18(20)13-5-6-14-12(10-16-15(14)9-13)11-17-7-3-1-2-4-8-17/h5-6,9-10,16H,1-4,7-8,11H2
InChIKey
JAYXGHMHYKCWKM-UHFFFAOYSA-N
Compound name
3-(azepan-1-ylmethyl)-6-nitro-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.14774 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.15502 164.1
[M+Na]+ 296.13696 168.1
[M-H]- 272.14046 168.7
[M+NH4]+ 291.18156 177.6
[M+K]+ 312.11090 163.4
[M+H-H2O]+ 256.14500 159.7
[M+HCOO]- 318.14594 182.2
[M+CH3COO]- 332.16159 191.1
[M+Na-2H]- 294.12241 169.0
[M]+ 273.14719 156.1
[M]- 273.14829 156.1
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.