CID 16448002

624725-17-3

Structural Information

Molecular Formula
C20H23N5O2S
SMILES
CCCOC1=CC=C(C=C1)/C=N/NN2C(=NNC2=S)C3=CC=C(C=C3)OCC
InChI
InChI=1S/C20H23N5O2S/c1-3-13-27-18-9-5-15(6-10-18)14-21-24-25-19(22-23-20(25)28)16-7-11-17(12-8-16)26-4-2/h5-12,14,24H,3-4,13H2,1-2H3,(H,23,28)/b21-14+
InChIKey
YWYFNGNUFRQSJO-KGENOOAVSA-N
Compound name
3-(4-ethoxyphenyl)-4-[(2E)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.15726 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.16454 193.4
[M+Na]+ 420.14648 201.4
[M-H]- 396.14998 199.9
[M+NH4]+ 415.19108 202.5
[M+K]+ 436.12042 193.9
[M+H-H2O]+ 380.15452 182.7
[M+HCOO]- 442.15546 211.9
[M+CH3COO]- 456.17111 223.8
[M+Na-2H]- 418.13193 194.2
[M]+ 397.15671 198.0
[M]- 397.15781 198.0
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.