CID 380363

Nsc665886

Structural Information

Molecular Formula
C16H21NO3S
SMILES
CC(=C)C(C1=CC=CS1)(C(=O)OC2CN3CCC2CC3)O
InChI
InChI=1S/C16H21NO3S/c1-11(2)16(19,14-4-3-9-21-14)15(18)20-13-10-17-7-5-12(13)6-8-17/h3-4,9,12-13,19H,1,5-8,10H2,2H3
InChIKey
DKKGMWQNBVYUFD-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-3-methyl-2-thiophen-2-ylbut-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.1242 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.13148 172.2
[M+Na]+ 330.11342 174.1
[M-H]- 306.11692 168.3
[M+NH4]+ 325.15802 191.3
[M+K]+ 346.08736 171.8
[M+H-H2O]+ 290.12146 168.4
[M+HCOO]- 352.12240 174.1
[M+CH3COO]- 366.13805 179.5
[M+Na-2H]- 328.09887 177.0
[M]+ 307.12365 175.2
[M]- 307.12475 175.2
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.