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]+ 432.14888 200.7
[M+Na]+ 454.13082 208.8
[M-H]- 430.13432 210.2
[M+NH4]+ 449.17542 207.7
[M+K]+ 470.10476 200.1
[M+H-H2O]+ 414.13886 189.1
[M+HCOO]- 476.13980 219.5
[M+CH3COO]- 490.15545 209.4
[M+Na-2H]- 452.11627 202.6
[M]+ 431.14105 203.7
[M]- 431.14215 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.