CID 135613683

2-(1,3-benzothiazol-2-ylthio)-n'-(2-hydroxy-3,5-diiodobenzylidene)acetohydrazide

Structural Information

Molecular Formula
C16H11I2N3O2S2
SMILES
C1=CC=C2C(=C1)N=C(S2)SCC(=O)N/N=C/C3=C(C(=CC(=C3)I)I)O
InChI
InChI=1S/C16H11I2N3O2S2/c17-10-5-9(15(23)11(18)6-10)7-19-21-14(22)8-24-16-20-12-3-1-2-4-13(12)25-16/h1-7,23H,8H2,(H,21,22)/b19-7+
InChIKey
ADQPSOIHGRVIBI-FBCYGCLPSA-N
Compound name
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.8382 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.84548 200.3
[M+Na]+ 617.82742 195.1
[M-H]- 593.83092 194.0
[M+NH4]+ 612.87202 204.2
[M+K]+ 633.80136 200.3
[M+H-H2O]+ 577.83546 187.1
[M+HCOO]- 639.83640 204.9
[M+CH3COO]- 653.85205 201.1
[M+Na-2H]- 615.81287 184.8
[M]+ 594.83765 199.3
[M]- 594.83875 199.3
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.