CID 16448011

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

Structural Information

Molecular Formula
C18H19N5OS
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=CC=CC(=C3)C
InChI
InChI=1S/C18H19N5OS/c1-3-24-16-9-7-15(8-10-16)17-20-21-18(25)23(17)22-19-12-14-6-4-5-13(2)11-14/h4-12,22H,3H2,1-2H3,(H,21,25)/b19-12+
InChIKey
QDQVMKKWIZFWII-XDHOZWIPSA-N
Compound name
3-(4-ethoxyphenyl)-4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.13104 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.13832 182.9
[M+Na]+ 376.12026 196.3
[M+NH4]+ 371.16486 189.4
[M+K]+ 392.09420 188.2
[M-H]- 352.12376 188.2
[M+Na-2H]- 374.10571 191.6
[M]+ 353.13049 186.6
[M]- 353.13159 186.6
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.