CID 16447991

2-thiophenecarbaldehyde [3-(4-ethoxyphenyl)-5-sulfanyl-4h-1,2,4-triazol-4-yl]hydrazone

Structural Information

Molecular Formula
C15H15N5OS2
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=CC=CS3
InChI
InChI=1S/C15H15N5OS2/c1-2-21-12-7-5-11(6-8-12)14-17-18-15(22)20(14)19-16-10-13-4-3-9-23-13/h3-10,19H,2H2,1H3,(H,18,22)/b16-10+
InChIKey
FMEUABWEYIURGK-MHWRWJLKSA-N
Compound name
3-(4-ethoxyphenyl)-4-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.0718 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.07908 175.0
[M+Na]+ 368.06102 186.7
[M-H]- 344.06452 182.8
[M+NH4]+ 363.10562 188.9
[M+K]+ 384.03496 179.0
[M+H-H2O]+ 328.06906 167.1
[M+HCOO]- 390.07000 192.2
[M+CH3COO]- 404.08565 186.5
[M+Na-2H]- 366.04647 175.1
[M]+ 345.07125 179.8
[M]- 345.07235 179.8
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.