CID 58930

5-cyano-3-hexamethyleneiminoethyl indole

Structural Information

Molecular Formula
C17H21N3
SMILES
C1CCCN(CC1)CCC2=CNC3=C2C=C(C=C3)C#N
InChI
InChI=1S/C17H21N3/c18-12-14-5-6-17-16(11-14)15(13-19-17)7-10-20-8-3-1-2-4-9-20/h5-6,11,13,19H,1-4,7-10H2
InChIKey
TUZGICCELXBYRK-UHFFFAOYSA-N
Compound name
3-[2-(azepan-1-yl)ethyl]-1H-indole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.17355 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.180826 163.5
[M+Na]+ 290.162768 171.0
[M-H]- 266.166274 166.0
[M+NH4]+ 285.207373 176.5
[M+K]+ 306.136708 166.0
[M+H-H2O]+ 250.170810 148.5
[M+HCOO]- 312.171751 176.8
[M+CH3COO]- 326.187401 171.7
[M+Na-2H]- 288.148216 165.4
[M]+ 267.17300142 152.9
[M]- 267.17409858 152.9
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.