CID 6878504

4-((4-chlorobenzylidene)amino)-5-(3-ethoxyphenyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C17H15ClN4OS
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H15ClN4OS/c1-2-23-15-5-3-4-13(10-15)16-20-21-17(24)22(16)19-11-12-6-8-14(18)9-7-12/h3-11H,2H2,1H3,(H,21,24)/b19-11+
InChIKey
VFASIPMTFHMMME-YBFXNURJSA-N
Compound name
4-[(E)-(4-chlorophenyl)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

358.06552 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.07280 182.4
[M+Na]+ 381.05474 198.2
[M+NH4]+ 376.09934 189.8
[M+K]+ 397.02868 188.8
[M-H]- 357.05824 187.5
[M+Na-2H]- 379.04019 191.4
[M]+ 358.06497 186.9
[M]- 358.06607 186.9
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.