CID 5280799

Thiourocanic acid

Structural Information

Molecular Formula

C₆H₆N₂O₂S

SMILES

C1=C(NC(=S)N1)/C=C/C(=O)O

InChI

InChI=1S/C6H6N2O2S/c9-5(10)2-1-4-3-7-6(11)8-4/h1-3H,(H,9,10)(H2,7,8,11)/b2-1+

InChIKey

ZBKFFCZXHBPGFK-OWOJBTEDSA-N

Compound name

(E)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 9
Patents: 170.015 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]+	171.022276	134.4
[M+Na]+	193.004218	143.6
[M-H]-	169.007724	132.0
[M+NH4]+	188.048823	152.5
[M+K]+	208.978158	138.5
[M+H-H2O]+	153.012260	128.9
[M+HCOO]-	215.013201	148.3
[M+CH3COO]-	229.028851	166.7
[M+Na-2H]-	190.989666	134.8
[M]+	170.01445142	132.0
[M]-	170.01554858	132.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe