CID 6912358

Sun 9608

Structural Information

Molecular Formula
C12H17NO6S
SMILES
C[C@H]([C@]1(N=C(/C(=C/CCCO)/S1)C(=O)O)CC(=O)O)O
InChI
InChI=1S/C12H17NO6S/c1-7(15)12(6-9(16)17)13-10(11(18)19)8(20-12)4-2-3-5-14/h4,7,14-15H,2-3,5-6H2,1H3,(H,16,17)(H,18,19)/b8-4-/t7-,12+/m1/s1
InChIKey
QYEIHQWSFHBBCC-NYUHUSKNSA-N
Compound name
(2S,5Z)-2-(carboxymethyl)-5-(4-hydroxybutylidene)-2-[(1R)-1-hydroxyethyl]-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.07767 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.08495 167.1
[M+Na]+ 326.06689 172.0
[M-H]- 302.07039 163.5
[M+NH4]+ 321.11149 181.8
[M+K]+ 342.04083 168.7
[M+H-H2O]+ 286.07493 162.8
[M+HCOO]- 348.07587 175.9
[M+CH3COO]- 362.09152 191.4
[M+Na-2H]- 324.05234 163.5
[M]+ 303.07712 168.4
[M]- 303.07822 168.4
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.