CID 9587924

2-formylcinchoninic acid 3-thiocarbazone hydrate

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.07063 160.9
[M+Na]+ 312.05257 169.0
[M+NH4]+ 307.09717 166.8
[M+K]+ 328.02651 162.8
[M-H]- 288.05607 163.2
[M+Na-2H]- 310.03802 165.5
[M]+ 289.06280 162.5
[M]- 289.06390 162.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.