CID 16447989

624724-98-7

Structural Information

Molecular Formula
C17H16N6O3S
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H16N6O3S/c1-2-26-15-8-6-13(7-9-15)16-19-20-17(27)22(16)21-18-11-12-4-3-5-14(10-12)23(24)25/h3-11,21H,2H2,1H3,(H,20,27)/b18-11+
InChIKey
JLRBUWSLXWNUPS-WOJGMQOQSA-N
Compound name
3-(4-ethoxyphenyl)-4-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.10046 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.10774 183.1
[M+Na]+ 407.08968 195.8
[M+NH4]+ 402.13428 188.4
[M+K]+ 423.06362 191.9
[M-H]- 383.09318 188.8
[M+Na-2H]- 405.07513 191.2
[M]+ 384.09991 186.5
[M]- 384.10101 186.5
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.