CID 131704302

Bound form""'

Structural Information

Molecular Formula
C13H17NO5S
SMILES
C[C@H]([C@@H](C=O)[C@H]1NC(=CS1)C(=O)OCC=C)OC(=O)C
InChI
InChI=1S/C13H17NO5S/c1-4-5-18-13(17)11-7-20-12(14-11)10(6-15)8(2)19-9(3)16/h4,6-8,10,12,14H,1,5H2,2-3H3/t8-,10-,12+/m1/s1
InChIKey
KYVQFVHQVGHNFK-UISBYWKRSA-N
Compound name
prop-2-enyl (2S)-2-[(2S,3R)-3-acetyloxy-1-oxobutan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.08273 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.090006 169.6
[M+Na]+ 322.071948 174.4
[M-H]- 298.075454 170.0
[M+NH4]+ 317.116553 184.6
[M+K]+ 338.045888 172.3
[M+H-H2O]+ 282.079990 163.3
[M+HCOO]- 344.080931 181.9
[M+CH3COO]- 358.096581 197.6
[M+Na-2H]- 320.057396 164.3
[M]+ 299.08218142 173.4
[M]- 299.08327858 173.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.