CID 16447996

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

Structural Information

Molecular Formula
C20H23N5OS
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=CC=C(C=C3)C(C)C
InChI
InChI=1S/C20H23N5OS/c1-4-26-18-11-9-17(10-12-18)19-22-23-20(27)25(19)24-21-13-15-5-7-16(8-6-15)14(2)3/h5-14,24H,4H2,1-3H3,(H,23,27)/b21-13+
InChIKey
MQXOJCDJOWHACL-FYJGNVAPSA-N
Compound name
3-(4-ethoxyphenyl)-4-[(2E)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.16232 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.16960 191.2
[M+Na]+ 404.15154 199.2
[M-H]- 380.15504 197.8
[M+NH4]+ 399.19614 201.0
[M+K]+ 420.12548 191.6
[M+H-H2O]+ 364.15958 180.9
[M+HCOO]- 426.16052 208.5
[M+CH3COO]- 440.17617 222.6
[M+Na-2H]- 402.13699 190.7
[M]+ 381.16177 194.0
[M]- 381.16287 194.0
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.