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

52
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 165.7
[M+Na]+ 282.18282 169.5
[M-H]- 258.18632 169.8
[M+NH4]+ 277.22742 182.5
[M+K]+ 298.15676 166.2
[M+H-H2O]+ 242.19086 157.6
[M+HCOO]- 304.19180 184.0
[M+CH3COO]- 318.20745 198.2
[M+Na-2H]- 280.16827 164.4
[M]+ 259.19305 164.1
[M]- 259.19415 164.1
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