CID 9587925

4-carboxyquinolyl-2-aldehyde thiosemicarbazone monohydrate

Structural Information

Molecular Formula
C12H10N4O2S
SMILES
C1=CC=C2C(=C1)C(=CC(=N2)/C=N/NC(=S)N)C(=O)O
InChI
InChI=1S/C12H10N4O2S/c13-12(19)16-14-6-7-5-9(11(17)18)8-3-1-2-4-10(8)15-7/h1-6H,(H,17,18)(H3,13,16,19)/b14-6+
InChIKey
CELITVXNNUWBQF-MKMNVTDBSA-N
Compound name
2-[(E)-(carbamothioylhydrazinylidene)methyl]quinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.05246 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.05974 157.3
[M+Na]+ 297.04168 164.3
[M-H]- 273.04518 160.0
[M+NH4]+ 292.08628 172.3
[M+K]+ 313.01562 159.6
[M+H-H2O]+ 257.04972 149.7
[M+HCOO]- 319.05066 175.4
[M+CH3COO]- 333.06631 203.2
[M+Na-2H]- 295.02713 161.7
[M]+ 274.05191 156.8
[M]- 274.05301 156.8
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.