CID 135630545

478256-29-0

Structural Information

Molecular Formula
C16H14N4O2S
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C16H14N4O2S/c1-10-3-2-4-12(7-10)15-18-19-16(23)20(15)17-9-11-5-6-13(21)14(22)8-11/h2-9,21-22H,1H3,(H,19,23)/b17-9+
InChIKey
QSHQLBBKYXXYIV-RQZCQDPDSA-N
Compound name
4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.08374 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.09102 175.7
[M+Na]+ 349.07296 189.5
[M+NH4]+ 344.11756 181.7
[M+K]+ 365.04690 182.8
[M-H]- 325.07646 179.4
[M+Na-2H]- 347.05841 183.1
[M]+ 326.08319 179.0
[M]- 326.08429 179.0
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.