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]+ 345.08385 177.4
[M+Na]+ 367.06579 190.5
[M-H]- 343.06929 185.5
[M+NH4]+ 362.11039 192.1
[M+K]+ 383.03973 182.7
[M+H-H2O]+ 327.07383 170.1
[M+HCOO]- 389.07477 193.3
[M+CH3COO]- 403.09042 189.4
[M+Na-2H]- 365.05124 175.1
[M]+ 344.07602 183.7
[M]- 344.07712 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.