CID 12458616

61197-34-0

Structural Information

Molecular Formula

C₄H₆N₄O₂S

SMILES

C(CN1C(=S)N=NN1)C(=O)O

InChI

InChI=1S/C4H6N4O2S/c9-3(10)1-2-8-4(11)5-6-7-8/h1-2H2,(H,9,10)(H,5,7,11)

InChIKey

BKZLVXLDRQUFHT-UHFFFAOYSA-N

Compound name

3-(5-sulfanylidene-2H-tetrazol-1-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 196
Patents: 174.02115 Da
Monoisotopic Mass: 0.8
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]+	175.02843	136.0
[M+Na]+	197.01037	145.4
[M+NH4]+	192.05497	141.0
[M+K]+	212.98431	142.1
[M-H]-	173.01387	132.7
[M+Na-2H]-	194.99582	138.0
[M]+	174.02060	136.3
[M]-	174.02170	136.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe