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]+ 327.091016 174.9
[M+Na]+ 349.072958 185.7
[M-H]- 325.076464 179.9
[M+NH4]+ 344.117563 186.2
[M+K]+ 365.046898 177.4
[M+H-H2O]+ 309.081000 166.3
[M+HCOO]- 371.081941 190.7
[M+CH3COO]- 385.097591 185.3
[M+Na-2H]- 347.058406 175.0
[M]+ 326.08319142 175.8
[M]- 326.08428858 175.8
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.