CID 380244

Nsc665724

Structural Information

Molecular Formula
C17H23NO3
SMILES
CC#CC(C1=CC=CCC1)(C(=O)OC2CCCN(C2)C)O
InChI
InChI=1S/C17H23NO3/c1-3-11-17(20,14-8-5-4-6-9-14)16(19)21-15-10-7-12-18(2)13-15/h4-5,8,15,20H,6-7,9-10,12-13H2,1-2H3
InChIKey
OJQQONOUYPXIHS-UHFFFAOYSA-N
Compound name
(1-methylpiperidin-3-yl) 2-cyclohexa-1,3-dien-1-yl-2-hydroxypent-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.1678 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.175076 171.3
[M+Na]+ 312.157018 176.7
[M-H]- 288.160524 171.8
[M+NH4]+ 307.201623 182.5
[M+K]+ 328.130958 171.3
[M+H-H2O]+ 272.165060 157.6
[M+HCOO]- 334.166001 179.5
[M+CH3COO]- 348.181651 203.6
[M+Na-2H]- 310.142466 171.4
[M]+ 289.16725142 161.3
[M]- 289.16834858 161.3
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.