CID 3046548

Brn 1484036

Structural Information

Molecular Formula
C18H21NO2
SMILES
CC(=O)CC(=O)C1=C(NC2=CC=CC=C21)C3CCCCC3
InChI
InChI=1S/C18H21NO2/c1-12(20)11-16(21)17-14-9-5-6-10-15(14)19-18(17)13-7-3-2-4-8-13/h5-6,9-10,13,19H,2-4,7-8,11H2,1H3
InChIKey
AELXLDATUJIPBV-UHFFFAOYSA-N
Compound name
1-(2-cyclohexyl-1H-indol-3-yl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.15723 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.164506 167.5
[M+Na]+ 306.146448 172.8
[M-H]- 282.149954 171.7
[M+NH4]+ 301.191053 183.6
[M+K]+ 322.120388 167.7
[M+H-H2O]+ 266.154490 159.8
[M+HCOO]- 328.155431 184.1
[M+CH3COO]- 342.171081 198.8
[M+Na-2H]- 304.131896 167.5
[M]+ 283.15668142 164.2
[M]- 283.15777858 164.2
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.