CID 16447965

624725-68-4

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/c1-2-26-14-9-7-12(8-10-14)16-19-20-17(27)22(16)21-18-11-13-5-3-4-6-15(13)23(24)25/h3-11,21H,2H2,1H3,(H,20,27)/b18-11+
InChIKey
ABRDATQCYKDOKP-WOJGMQOQSA-N
Compound name
3-(4-ethoxyphenyl)-4-[(2E)-2-[(2-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 184.7
[M+Na]+ 407.08968 191.2
[M-H]- 383.09318 191.5
[M+NH4]+ 402.13428 192.8
[M+K]+ 423.06362 180.1
[M+H-H2O]+ 367.09772 178.4
[M+HCOO]- 429.09866 204.5
[M+CH3COO]- 443.11431 214.1
[M+Na-2H]- 405.07513 189.8
[M]+ 384.09991 184.4
[M]- 384.10101 184.4
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.