CID 16447979

624724-86-3

Structural Information

Molecular Formula
C23H21N5O2S
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=CC(=CC=C3)OC4=CC=CC=C4
InChI
InChI=1S/C23H21N5O2S/c1-2-29-19-13-11-18(12-14-19)22-25-26-23(31)28(22)27-24-16-17-7-6-10-21(15-17)30-20-8-4-3-5-9-20/h3-16,27H,2H2,1H3,(H,26,31)/b24-16+
InChIKey
MHRQKVCTWPPXLV-LFVJCYFKSA-N
Compound name
3-(4-ethoxyphenyl)-4-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.1416 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.148876 200.7
[M+Na]+ 454.130818 208.8
[M-H]- 430.134324 210.2
[M+NH4]+ 449.175423 207.7
[M+K]+ 470.104758 200.1
[M+H-H2O]+ 414.138860 189.1
[M+HCOO]- 476.139801 219.5
[M+CH3COO]- 490.155451 209.4
[M+Na-2H]- 452.116266 202.6
[M]+ 431.14105142 203.7
[M]- 431.14214858 203.7
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.