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 159.6
[M+Na]+ 312.05257 165.8
[M-H]- 288.05607 162.3
[M+NH4]+ 307.09717 173.7
[M+K]+ 328.02651 161.2
[M+H-H2O]+ 272.06061 151.7
[M+HCOO]- 334.06155 178.7
[M+CH3COO]- 348.07720 208.0
[M+Na-2H]- 310.03802 164.9
[M]+ 289.06280 158.3
[M]- 289.06390 158.3
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.