CID 135630559

478255-33-3

Structural Information

Molecular Formula
C15H11ClN4O2S
SMILES
C1=CC(=CC(=C1)Cl)C2=NNC(=S)N2/N=C/C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C15H11ClN4O2S/c16-11-3-1-2-10(7-11)14-18-19-15(23)20(14)17-8-9-4-5-12(21)13(22)6-9/h1-8,21-22H,(H,19,23)/b17-8+
InChIKey
HMZXJZBVXNTPGY-CAOOACKPSA-N
Compound name
3-(3-chlorophenyl)-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.0291 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.03638 176.5
[M+Na]+ 369.01832 188.3
[M-H]- 345.02182 181.5
[M+NH4]+ 364.06292 187.9
[M+K]+ 384.99226 179.1
[M+H-H2O]+ 329.02636 168.6
[M+HCOO]- 391.02730 188.0
[M+CH3COO]- 405.04295 186.9
[M+Na-2H]- 367.00377 176.7
[M]+ 346.02855 179.1
[M]- 346.02965 179.1
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.