CID 6242497

(alphaz)-2-amino-alpha-[[2-(1,1-dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]-4-thiazoleacetic acid

Structural Information

Molecular Formula
C13H19N3O5S
SMILES
CC(C)(C)OC(=O)C(C)(C)O/N=C(/C1=CSC(=N1)N)\C(=O)O
InChI
InChI=1S/C13H19N3O5S/c1-12(2,3)20-10(19)13(4,5)21-16-8(9(17)18)7-6-22-11(14)15-7/h6H,1-5H3,(H2,14,15)(H,17,18)/b16-8-
InChIKey
FNRZBOJFRDVEOG-PXNMLYILSA-N
Compound name
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

100
Patents

329.10455 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.111826 176.1
[M+Na]+ 352.093768 180.8
[M-H]- 328.097274 178.0
[M+NH4]+ 347.138373 189.9
[M+K]+ 368.067708 180.4
[M+H-H2O]+ 312.101810 169.6
[M+HCOO]- 374.102751 190.4
[M+CH3COO]- 388.118401 209.4
[M+Na-2H]- 350.079216 176.1
[M]+ 329.10400142 180.5
[M]- 329.10509858 180.5
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