CID 3155947

55862-52-7

Structural Information

Molecular Formula

C₄H₆N₄O₂S

SMILES

CN1C(=NN=N1)SCC(=O)O

InChI

InChI=1S/C4H6N4O2S/c1-8-4(5-6-7-8)11-2-3(9)10/h2H2,1H3,(H,9,10)

InChIKey

SAKPCQKTTXWGQA-UHFFFAOYSA-N

Compound name

2-(1-methyltetrazol-5-yl)sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 174.02115 Da
Monoisotopic Mass: -0.3
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	133.1
[M+Na]+	197.01037	143.6
[M-H]-	173.01387	131.1
[M+NH4]+	192.05497	149.9
[M+K]+	212.98431	141.8
[M+H-H2O]+	157.01841	126.0
[M+HCOO]-	219.01935	147.8
[M+CH3COO]-	233.03500	174.1
[M+Na-2H]-	194.99582	135.2
[M]+	174.02060	136.2
[M]-	174.02170	136.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe