CID 9658371

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

Structural Information

Molecular Formula
C16H17N5O2S
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=CC=C(O3)C
InChI
InChI=1S/C16H17N5O2S/c1-3-22-13-8-5-12(6-9-13)15-18-19-16(24)21(15)20-17-10-14-7-4-11(2)23-14/h4-10,20H,3H2,1-2H3,(H,19,24)/b17-10+
InChIKey
DLVGHQMBFRBZBQ-LICLKQGHSA-N
Compound name
3-(4-ethoxyphenyl)-4-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.1103 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.11758 178.7
[M+Na]+ 366.09952 189.9
[M-H]- 342.10302 187.6
[M+NH4]+ 361.14412 191.0
[M+K]+ 382.07346 184.6
[M+H-H2O]+ 326.10756 170.0
[M+HCOO]- 388.10850 200.1
[M+CH3COO]- 402.12415 190.6
[M+Na-2H]- 364.08497 179.5
[M]+ 343.10975 185.0
[M]- 343.11085 185.0
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.