CID 380362

Nsc665885

Structural Information

Molecular Formula
C17H21NO3S
SMILES
CC(=C)C#CC(C1=CC=CS1)(C(=O)OC2CCN(CC2)C)O
InChI
InChI=1S/C17H21NO3S/c1-13(2)6-9-17(20,15-5-4-12-22-15)16(19)21-14-7-10-18(3)11-8-14/h4-5,12,14,20H,1,7-8,10-11H2,2-3H3
InChIKey
MHQFZGGOVJBXQV-UHFFFAOYSA-N
Compound name
(1-methylpiperidin-4-yl) 2-hydroxy-5-methyl-2-thiophen-2-ylhex-5-en-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.1242 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.13148 184.7
[M+Na]+ 342.11342 191.4
[M-H]- 318.11692 186.4
[M+NH4]+ 337.15802 197.4
[M+K]+ 358.08736 186.0
[M+H-H2O]+ 302.12146 172.0
[M+HCOO]- 364.12240 189.6
[M+CH3COO]- 378.13805 205.9
[M+Na-2H]- 340.09887 180.0
[M]+ 319.12365 177.9
[M]- 319.12475 177.9
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.