CID 54458

79931-43-4

Structural Information

Molecular Formula
C17H21ClN2
SMILES
CCCCN1CCC(=CC1)C2=CNC3=C2C=C(C=C3)Cl
InChI
InChI=1S/C17H21ClN2/c1-2-3-8-20-9-6-13(7-10-20)16-12-19-17-5-4-14(18)11-15(16)17/h4-6,11-12,19H,2-3,7-10H2,1H3
InChIKey
VCKAHJKBGHOYJE-UHFFFAOYSA-N
Compound name
3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-chloro-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.1393 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.146576 168.8
[M+Na]+ 311.128518 177.6
[M-H]- 287.132024 171.9
[M+NH4]+ 306.173123 185.0
[M+K]+ 327.102458 169.6
[M+H-H2O]+ 271.136560 160.4
[M+HCOO]- 333.137501 182.4
[M+CH3COO]- 347.153151 179.4
[M+Na-2H]- 309.113966 171.1
[M]+ 288.13875142 169.4
[M]- 288.13984858 169.4
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.