CID 135651166

613248-36-5

Structural Information

Molecular Formula
C18H13N5OS
SMILES
C1=CC=C2C(=C1)C=CC(=C2/C=N/N3C(=NNC3=S)C4=CC=CC=N4)O
InChI
InChI=1S/C18H13N5OS/c24-16-9-8-12-5-1-2-6-13(12)14(16)11-20-23-17(21-22-18(23)25)15-7-3-4-10-19-15/h1-11,24H,(H,22,25)/b20-11+
InChIKey
MZHCWSQYPLTGMR-RGVLZGJSSA-N
Compound name
4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.08408 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.09136 179.5
[M+Na]+ 370.07330 191.8
[M-H]- 346.07680 185.3
[M+NH4]+ 365.11790 190.0
[M+K]+ 386.04724 182.3
[M+H-H2O]+ 330.08134 169.9
[M+HCOO]- 392.08228 195.9
[M+CH3COO]- 406.09793 189.9
[M+Na-2H]- 368.05875 183.7
[M]+ 347.08353 181.8
[M]- 347.08463 181.8
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.