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]+ 308.131476 172.2
[M+Na]+ 330.113418 174.1
[M-H]- 306.116924 168.3
[M+NH4]+ 325.158023 191.3
[M+K]+ 346.087358 171.8
[M+H-H2O]+ 290.121460 168.4
[M+HCOO]- 352.122401 174.1
[M+CH3COO]- 366.138051 179.5
[M+Na-2H]- 328.098866 177.0
[M]+ 307.12365142 175.2
[M]- 307.12474858 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.