CID 9574153

136831-56-6

Structural Information

Molecular Formula
C11H16N4O6S
SMILES
CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\C(=O)NCC(O)O
InChI
InChI=1S/C11H16N4O6S/c1-11(2,9(19)20)21-15-7(5-4-22-10(12)14-5)8(18)13-3-6(16)17/h4,6,16-17H,3H2,1-2H3,(H2,12,14)(H,13,18)(H,19,20)/b15-7-
InChIKey
FHGGSJJCFHHZEZ-CHHVJCJISA-N
Compound name
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(2,2-dihydroxyethylamino)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.07904 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.08632 171.9
[M+Na]+ 355.06826 174.4
[M-H]- 331.07176 170.8
[M+NH4]+ 350.11286 183.1
[M+K]+ 371.04220 173.6
[M+H-H2O]+ 315.07630 164.6
[M+HCOO]- 377.07724 185.3
[M+CH3COO]- 391.09289 208.2
[M+Na-2H]- 353.05371 170.8
[M]+ 332.07849 172.2
[M]- 332.07959 172.2
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.