CID 53216162

1272758-87-8

Structural Information

Molecular Formula
C9H15NO3S
SMILES
CCC(C)C(=O)N1CSC[C@H]1C(=O)O
InChI
InChI=1S/C9H15NO3S/c1-3-6(2)8(11)10-5-14-4-7(10)9(12)13/h6-7H,3-5H2,1-2H3,(H,12,13)/t6?,7-/m0/s1
InChIKey
ZGNBKHDSWBUSTG-MLWJPKLSSA-N
Compound name
(4R)-3-(2-methylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.07727 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.08455 149.7
[M+Na]+ 240.06649 155.2
[M-H]- 216.06999 150.3
[M+NH4]+ 235.11109 168.3
[M+K]+ 256.04043 154.0
[M+H-H2O]+ 200.07453 144.1
[M+HCOO]- 262.07547 162.0
[M+CH3COO]- 276.09112 183.4
[M+Na-2H]- 238.05194 145.9
[M]+ 217.07672 149.8
[M]- 217.07782 149.8
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.