CID 5357211

Pyruvic acid thiosemicarbazone

Structural Information

Molecular Formula

C₄H₇N₃O₂S

SMILES

C/C(=N\NC(=S)N)/C(=O)O

InChI

InChI=1S/C4H7N3O2S/c1-2(3(8)9)6-7-4(5)10/h1H3,(H,8,9)(H3,5,7,10)/b6-2+

InChIKey

KQAYLOOXVDSLRI-QHHAFSJGSA-N

Compound name

(2E)-2-(carbamothioylhydrazinylidene)propanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 18
Patents: 161.0259 Da
Monoisotopic Mass: 0.0
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]+	162.033176	132.7
[M+Na]+	184.015118	137.9
[M-H]-	160.018624	132.5
[M+NH4]+	179.059723	152.1
[M+K]+	199.989058	136.8
[M+H-H2O]+	144.023160	126.4
[M+HCOO]-	206.024101	151.5
[M+CH3COO]-	220.039751	181.7
[M+Na-2H]-	182.000566	133.5
[M]+	161.02535142	130.1
[M]-	161.02644858	130.1

Literature stripe

literature stripe

Patent stripe

patents stripe