CID 22726932

1,2,4-thiadiazole-3-acetic acid, 5-[(ethoxycarbonyl)amino]-, methyl ester

Structural Information

Molecular Formula

C₈H₁₁N₃O₄S

SMILES

CCOC(=O)NC1=NC(=NS1)CC(=O)OC

InChI

InChI=1S/C8H11N3O4S/c1-3-15-8(13)10-7-9-5(11-16-7)4-6(12)14-2/h3-4H2,1-2H3,(H,9,10,11,13)

InChIKey

WRUIUWMHBQJODA-UHFFFAOYSA-N

Compound name

methyl 2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 18
Patents: 245.04703 Da
Monoisotopic Mass: 0.9
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]+	246.054306	152.0
[M+Na]+	268.036248	159.7
[M-H]-	244.039754	153.5
[M+NH4]+	263.080853	168.7
[M+K]+	284.010188	158.9
[M+H-H2O]+	228.044290	144.6
[M+HCOO]-	290.045231	170.0
[M+CH3COO]-	304.060881	189.7
[M+Na-2H]-	266.021696	152.8
[M]+	245.04648142	157.8
[M]-	245.04757858	157.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe