CID 6423085

2-(pyrrolidin-1-yl)-1-(p-tolyl)hexan-1-one

Structural Information

Molecular Formula
C17H25NO
SMILES
CCCCC(C(=O)C1=CC=C(C=C1)C)N2CCCC2
InChI
InChI=1S/C17H25NO/c1-3-4-7-16(18-12-5-6-13-18)17(19)15-10-8-14(2)9-11-15/h8-11,16H,3-7,12-13H2,1-2H3
InChIKey
YOSQVMGMENUCDX-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-2-pyrrolidin-1-ylhexan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

51
Patents

259.1936 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.20088 165.6
[M+Na]+ 282.18282 176.1
[M+NH4]+ 277.22742 173.5
[M+K]+ 298.15676 170.8
[M-H]- 258.18632 168.3
[M+Na-2H]- 280.16827 170.9
[M]+ 259.19305 167.7
[M]- 259.19415 167.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe