CID 135777347

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

Structural Information

Molecular Formula
C19H21N5O3S
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=CC(=C(C=C3)O)OCC
InChI
InChI=1S/C19H21N5O3S/c1-3-26-15-8-6-14(7-9-15)18-21-22-19(28)24(18)23-20-12-13-5-10-16(25)17(11-13)27-4-2/h5-12,23,25H,3-4H2,1-2H3,(H,22,28)/b20-12+
InChIKey
GELXSPMEBRVLDA-UDWIEESQSA-N
Compound name
4-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.1365 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.14378 192.6
[M+Na]+ 422.12572 201.0
[M-H]- 398.12922 198.2
[M+NH4]+ 417.17032 201.0
[M+K]+ 438.09966 193.6
[M+H-H2O]+ 382.13376 182.5
[M+HCOO]- 444.13470 210.0
[M+CH3COO]- 458.15035 222.2
[M+Na-2H]- 420.11117 193.0
[M]+ 399.13595 196.8
[M]- 399.13705 196.8
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.