CID 4772875

3-[(1-methyl-1h-tetrazol-5-yl)thio]propanoic acid

Structural Information

Molecular Formula

C₅H₈N₄O₂S

SMILES

CN1C(=NN=N1)SCCC(=O)O

InChI

InChI=1S/C5H8N4O2S/c1-9-5(6-7-8-9)12-3-2-4(10)11/h2-3H2,1H3,(H,10,11)

InChIKey

DCMWNNYAWPGTDB-UHFFFAOYSA-N

Compound name

3-(1-methyltetrazol-5-yl)sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 188.0368 Da
Monoisotopic Mass: -0.1
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]+	189.04408	140.0
[M+Na]+	211.02602	149.7
[M+NH4]+	206.07062	145.5
[M+K]+	226.99996	146.0
[M-H]-	187.02952	137.4
[M+Na-2H]-	209.01147	142.5
[M]+	188.03625	140.7
[M]-	188.03735	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe