CID 16447985

624724-94-3

Structural Information

Molecular Formula
C17H16ClN5OS
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H16ClN5OS/c1-2-24-15-9-5-13(6-10-15)16-20-21-17(25)23(16)22-19-11-12-3-7-14(18)8-4-12/h3-11,22H,2H2,1H3,(H,21,25)/b19-11+
InChIKey
IEQNRIGHTGMJRE-YBFXNURJSA-N
Compound name
4-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.07642 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.08370 185.3
[M+Na]+ 396.06564 195.5
[M-H]- 372.06914 192.0
[M+NH4]+ 391.11024 196.3
[M+K]+ 412.03958 186.7
[M+H-H2O]+ 356.07368 175.6
[M+HCOO]- 418.07462 199.8
[M+CH3COO]- 432.09027 195.4
[M+Na-2H]- 394.05109 186.5
[M]+ 373.07587 189.5
[M]- 373.07697 189.5
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.