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]+ 218.084546 149.7
[M+Na]+ 240.066488 155.2
[M-H]- 216.069994 150.3
[M+NH4]+ 235.111093 168.3
[M+K]+ 256.040428 154.0
[M+H-H2O]+ 200.074530 144.1
[M+HCOO]- 262.075471 162.0
[M+CH3COO]- 276.091121 183.4
[M+Na-2H]- 238.051936 145.9
[M]+ 217.07672142 149.8
[M]- 217.07781858 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.