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]+ 289.14658 168.8
[M+Na]+ 311.12852 177.6
[M-H]- 287.13202 171.9
[M+NH4]+ 306.17312 185.0
[M+K]+ 327.10246 169.6
[M+H-H2O]+ 271.13656 160.4
[M+HCOO]- 333.13750 182.4
[M+CH3COO]- 347.15315 179.4
[M+Na-2H]- 309.11397 171.1
[M]+ 288.13875 169.4
[M]- 288.13985 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.