CID 72033

Asobamast

Structural Information

Molecular Formula
C13H15N3O5S
SMILES
CCOCCOC(=O)C(=O)NC1=NC(=CS1)C2=CC(=NO2)C
InChI
InChI=1S/C13H15N3O5S/c1-3-19-4-5-20-12(18)11(17)15-13-14-9(7-22-13)10-6-8(2)16-21-10/h6-7H,3-5H2,1-2H3,(H,14,15,17)
InChIKey
IKYTUOHXXXPNOG-UHFFFAOYSA-N
Compound name
2-ethoxyethyl 2-[[4-(3-methyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

59
Patents

325.07324 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.08052 172.9
[M+Na]+ 348.06246 181.6
[M-H]- 324.06596 179.3
[M+NH4]+ 343.10706 187.1
[M+K]+ 364.03640 180.9
[M+H-H2O]+ 308.07050 165.5
[M+HCOO]- 370.07144 192.6
[M+CH3COO]- 384.08709 203.6
[M+Na-2H]- 346.04791 172.4
[M]+ 325.07269 182.8
[M]- 325.07379 182.8
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