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 193.4
[M+Na]+ 433.10534 199.4
[M-H]- 409.10884 200.0
[M+NH4]+ 428.14994 200.4
[M+K]+ 449.07928 187.3
[M+H-H2O]+ 393.11338 186.8
[M+HCOO]- 455.11432 212.8
[M+CH3COO]- 469.12997 218.5
[M+Na-2H]- 431.09079 197.5
[M]+ 410.11557 193.0
[M]- 410.11667 193.0
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.