CID 105435419

2470439-32-6

Structural Information

Molecular Formula

C₅H₇N₃O₂S

SMILES

COC(=O)C1=NN=C(S1)CN

InChI

InChI=1S/C5H7N3O2S/c1-10-5(9)4-8-7-3(2-6)11-4/h2,6H2,1H3

InChIKey

MSBKWXVXKPVRPA-UHFFFAOYSA-N

Compound name

methyl 5-(aminomethyl)-1,3,4-thiadiazole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 173.0259 Da
Monoisotopic Mass: -0.6
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]+	174.03318	134.9
[M+Na]+	196.01512	144.0
[M+NH4]+	191.05972	141.7
[M+K]+	211.98906	140.1
[M-H]-	172.01862	134.5
[M+Na-2H]-	194.00057	138.3
[M]+	173.02535	136.1
[M]-	173.02645	136.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.