CID 131750887

Asparagusic acid syn-s-oxide

Structural Information

Molecular Formula
C4H6O3S2
SMILES
C1[C@H](CS(=O)S1)C(=O)O
InChI
InChI=1S/C4H6O3S2/c5-4(6)3-1-8-9(7)2-3/h3H,1-2H2,(H,5,6)/t3-,9?/m1/s1
InChIKey
WKCDMZVXQHXDPX-ZMQIUWNVSA-N
Compound name
(4R)-1-oxodithiolane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

165.97583 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.98311 131.1
[M+Na]+ 188.96505 139.2
[M-H]- 164.96855 133.4
[M+NH4]+ 184.00965 153.2
[M+K]+ 204.93899 136.7
[M+H-H2O]+ 148.97309 126.9
[M+HCOO]- 210.97403 142.4
[M+CH3COO]- 224.98968 169.8
[M+Na-2H]- 186.95050 129.9
[M]+ 165.97528 131.2
[M]- 165.97638 131.2
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.