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]+ 404.05788 191.7
[M+Na]+ 426.03982 200.2
[M-H]- 402.04332 198.6
[M+NH4]+ 421.08442 200.4
[M+K]+ 442.01376 188.3
[M+H-H2O]+ 386.04786 186.4
[M+HCOO]- 448.04880 205.7
[M+CH3COO]- 462.06445 213.9
[M+Na-2H]- 424.02527 194.1
[M]+ 403.05005 194.5
[M]- 403.05115 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.