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]+ 268.18083 163.5
[M+Na]+ 290.16277 171.0
[M-H]- 266.16627 166.0
[M+NH4]+ 285.20737 176.5
[M+K]+ 306.13671 166.0
[M+H-H2O]+ 250.17081 148.5
[M+HCOO]- 312.17175 176.8
[M+CH3COO]- 326.18740 171.7
[M+Na-2H]- 288.14822 165.4
[M]+ 267.17300 152.9
[M]- 267.17410 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.