CID 6880352

613249-80-2

Structural Information

Molecular Formula
C16H16N4OS2
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CC=C(S3)C
InChI
InChI=1S/C16H16N4OS2/c1-3-21-13-6-4-5-12(9-13)15-18-19-16(22)20(15)17-10-14-8-7-11(2)23-14/h4-10H,3H2,1-2H3,(H,19,22)/b17-10+
InChIKey
ZNQXFEYBYGYMTP-LICLKQGHSA-N
Compound name
3-(3-ethoxyphenyl)-4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.07657 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.083846 177.4
[M+Na]+ 367.065788 190.5
[M-H]- 343.069294 185.5
[M+NH4]+ 362.110393 192.1
[M+K]+ 383.039728 182.7
[M+H-H2O]+ 327.073830 170.1
[M+HCOO]- 389.074771 193.3
[M+CH3COO]- 403.090421 189.4
[M+Na-2H]- 365.051236 175.1
[M]+ 344.07602142 183.7
[M]- 344.07711858 183.7
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.