CID 135511704

Sp-420

Structural Information

Molecular Formula
C16H21NO6S
SMILES
C[C@@]1(CSC(=N1)C2=C(C=C(C=C2)OCCOCCOC)O)C(=O)O
InChI
InChI=1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/t16-/m1/s1
InChIKey
YASYAEVZKXPYIZ-MRXNPFEDSA-N
Compound name
(4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

108
Patents

355.10895 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.11623 181.2
[M+Na]+ 378.09817 189.7
[M+NH4]+ 373.14277 187.4
[M+K]+ 394.07211 183.8
[M-H]- 354.10167 180.9
[M+Na-2H]- 376.08362 185.2
[M]+ 355.10840 182.6
[M]- 355.10950 182.6
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

patents stripe