CID 9587924

Cinchoninic acid, 2-formyl-, 3-thiocarbazone, monohydrate

Structural Information

Molecular Formula

C₁₂H₁₁N₅O₂S

SMILES

C1=CC=C2C(=C1)C(=CC(=N2)/C=N/NC(=S)NN)C(=O)O

InChI

InChI=1S/C12H11N5O2S/c13-16-12(20)17-14-6-7-5-9(11(18)19)8-3-1-2-4-10(8)15-7/h1-6H,13H2,(H,18,19)(H2,16,17,20)/b14-6+

InChIKey

OUZVTTBEMJNSAV-MKMNVTDBSA-N

Compound name

2-[(E)-(aminocarbamothioylhydrazinylidene)methyl]quinoline-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 289.06335 Da
Monoisotopic Mass: -1.3
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]+	290.070626	159.6
[M+Na]+	312.052568	165.8
[M-H]-	288.056074	162.3
[M+NH4]+	307.097173	173.7
[M+K]+	328.026508	161.2
[M+H-H2O]+	272.060610	151.7
[M+HCOO]-	334.061551	178.7
[M+CH3COO]-	348.077201	208.0
[M+Na-2H]-	310.038016	164.9
[M]+	289.06280142	158.3
[M]-	289.06389858	158.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.