CID 16448005

624725-26-4

Structural Information

Molecular Formula
C19H18N6O3S
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C=C/C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C19H18N6O3S/c1-2-28-16-11-9-15(10-12-16)18-21-22-19(29)24(18)23-20-13-5-7-14-6-3-4-8-17(14)25(26)27/h3-13,23H,2H2,1H3,(H,22,29)/b7-5+,20-13+
InChIKey
HCHCDDWYFUJPAX-AMYLNKINSA-N
Compound name
3-(4-ethoxyphenyl)-4-[(2E)-2-[(E)-3-(2-nitrophenyl)prop-2-enylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.11612 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.12340 191.2
[M+Na]+ 433.10534 203.5
[M+NH4]+ 428.14994 195.9
[M+K]+ 449.07928 199.0
[M-H]- 409.10884 196.5
[M+Na-2H]- 431.09079 198.7
[M]+ 410.11557 194.4
[M]- 410.11667 194.4
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.