CID 3047376

63445-63-6

Structural Information

Molecular Formula
C16H19NO
SMILES
CC1CC(=O)C(CN1CC#CC2=CC=CC=C2)C
InChI
InChI=1S/C16H19NO/c1-13-12-17(14(2)11-16(13)18)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,13-14H,10-12H2,1-2H3
InChIKey
SEKTUCWLZHAICK-UHFFFAOYSA-N
Compound name
2,5-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.14667 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.15395 156.1
[M+Na]+ 264.13589 165.1
[M-H]- 240.13939 158.7
[M+NH4]+ 259.18049 170.6
[M+K]+ 280.10983 158.5
[M+H-H2O]+ 224.14393 142.5
[M+HCOO]- 286.14487 169.3
[M+CH3COO]- 300.16052 200.2
[M+Na-2H]- 262.12134 157.4
[M]+ 241.14612 148.0
[M]- 241.14722 148.0
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.