CID 6878714

497949-84-5

Structural Information

Molecular Formula
C17H14ClN5O3S
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=C(C=CC(=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C17H14ClN5O3S/c1-2-26-14-5-3-4-11(9-14)16-20-21-17(27)22(16)19-10-12-8-13(23(24)25)6-7-15(12)18/h3-10H,2H2,1H3,(H,21,27)/b19-10+
InChIKey
IOVCJYKSGLHSAX-VXLYETTFSA-N
Compound name
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.0506 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.057876 191.7
[M+Na]+ 426.039818 200.2
[M-H]- 402.043324 198.6
[M+NH4]+ 421.084423 200.4
[M+K]+ 442.013758 188.3
[M+H-H2O]+ 386.047860 186.4
[M+HCOO]- 448.048801 205.7
[M+CH3COO]- 462.064451 213.9
[M+Na-2H]- 424.025266 194.1
[M]+ 403.05005142 194.5
[M]- 403.05114858 194.5
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.