CID 133540344

Refchem:491135

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₄S

SMILES

CC1=C(C=CC(=C1)OC2=NC(=NS2)CCOC)[N+](=O)[O-]

InChI

InChI=1S/C12H13N3O4S/c1-8-7-9(3-4-10(8)15(16)17)19-12-13-11(14-20-12)5-6-18-2/h3-4,7H,5-6H2,1-2H3

InChIKey

XZPZERXJEQVTBE-UHFFFAOYSA-N

Compound name

3-(2-methoxyethyl)-5-(3-methyl-4-nitrophenoxy)-1,2,4-thiadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 295.06268 Da
Monoisotopic Mass: 3.0
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]+	296.069956	163.9
[M+Na]+	318.051898	172.0
[M-H]-	294.055404	169.0
[M+NH4]+	313.096503	178.1
[M+K]+	334.025838	164.9
[M+H-H2O]+	278.059940	160.1
[M+HCOO]-	340.060881	183.4
[M+CH3COO]-	354.076531	194.0
[M+Na-2H]-	316.037346	167.5
[M]+	295.06213142	168.1
[M]-	295.06322858	168.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.