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]+ 290.17508 171.3
[M+Na]+ 312.15702 176.7
[M-H]- 288.16052 171.8
[M+NH4]+ 307.20162 182.5
[M+K]+ 328.13096 171.3
[M+H-H2O]+ 272.16506 157.6
[M+HCOO]- 334.16600 179.5
[M+CH3COO]- 348.18165 203.6
[M+Na-2H]- 310.14247 171.4
[M]+ 289.16725 161.3
[M]- 289.16835 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.