CID 6418506

Nsc657593

Structural Information

Molecular Formula
C20H16N4O4S2
SMILES
C1/C(=C/C2=CC3=C(C=C2)OCO3)/SC(=N1)NNC4=NC(=CS4)C5=CC(=C(C=C5)O)O
InChI
InChI=1S/C20H16N4O4S2/c25-15-3-2-12(7-16(15)26)14-9-29-20(22-14)24-23-19-21-8-13(30-19)5-11-1-4-17-18(6-11)28-10-27-17/h1-7,9,25-26H,8,10H2,(H,21,23)(H,22,24)/b13-5-
InChIKey
UEGDLHFZAGTLQE-ACAGNQJTSA-N
Compound name
4-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4H-1,3-thiazol-2-yl]hydrazinyl]-1,3-thiazol-4-yl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.0613 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.06858 192.3
[M+Na]+ 463.05052 201.8
[M-H]- 439.05402 204.2
[M+NH4]+ 458.09512 202.6
[M+K]+ 479.02446 197.7
[M+H-H2O]+ 423.05856 188.8
[M+HCOO]- 485.05950 204.1
[M+CH3COO]- 499.07515 202.3
[M+Na-2H]- 461.03597 191.2
[M]+ 440.06075 196.1
[M]- 440.06185 196.1
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.