CID 13577059

Ec 616-285-5

Structural Information

Molecular Formula

C₁₂H₁₈N₄O₅S

SMILES

CC(C)(C)OC(=O)C(C)(C)O/N=C(/C1=NSC(=N1)N)\C(=O)O

InChI

InChI=1S/C12H18N4O5S/c1-11(2,3)20-9(19)12(4,5)21-15-6(8(17)18)7-14-10(13)22-16-7/h1-5H3,(H,17,18)(H2,13,14,16)/b15-6-

InChIKey

BWCJDZVONAOWHO-UUASQNMZSA-N

Compound name

(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 89
Patents: 330.0998 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	331.107076	175.5
[M+Na]+	353.089018	180.6
[M-H]-	329.092524	176.3
[M+NH4]+	348.133623	187.9
[M+K]+	369.062958	180.3
[M+H-H2O]+	313.097060	168.6
[M+HCOO]-	375.098001	188.8
[M+CH3COO]-	389.113651	209.2
[M+Na-2H]-	351.074466	176.0
[M]+	330.09925142	179.9
[M]-	330.10034858	179.9

Literature stripe

literature stripe

Patent stripe

patents stripe