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
1
Annotation Hits

0
References

68
Patents

330.0998 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.10708 175.5
[M+Na]+ 353.08902 180.6
[M-H]- 329.09252 176.3
[M+NH4]+ 348.13362 187.9
[M+K]+ 369.06296 180.3
[M+H-H2O]+ 313.09706 168.6
[M+HCOO]- 375.09800 188.8
[M+CH3COO]- 389.11365 209.2
[M+Na-2H]- 351.07447 176.0
[M]+ 330.09925 179.9
[M]- 330.10035 179.9
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