CID 16447964

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

Structural Information

Molecular Formula
C24H23N5O2S
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=CC=C(C=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C24H23N5O2S/c1-2-30-21-14-10-20(11-15-21)23-26-27-24(32)29(23)28-25-16-18-8-12-22(13-9-18)31-17-19-6-4-3-5-7-19/h3-16,28H,2,17H2,1H3,(H,27,32)/b25-16+
InChIKey
NQBCNJSIASKDSG-PCLIKHOPSA-N
Compound name
3-(4-ethoxyphenyl)-4-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.15726 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.16454 204.7
[M+Na]+ 468.14648 212.2
[M-H]- 444.14998 214.0
[M+NH4]+ 463.19108 211.1
[M+K]+ 484.12042 203.4
[M+H-H2O]+ 428.15452 192.8
[M+HCOO]- 490.15546 223.0
[M+CH3COO]- 504.17111 212.9
[M+Na-2H]- 466.13193 206.1
[M]+ 445.15671 207.9
[M]- 445.15781 207.9
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.