CID 6880127

497921-78-5

Structural Information

Molecular Formula
C16H16N4O2S
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CC=C(O3)C
InChI
InChI=1S/C16H16N4O2S/c1-3-21-13-6-4-5-12(9-13)15-18-19-16(23)20(15)17-10-14-8-7-11(2)22-14/h4-10H,3H2,1-2H3,(H,19,23)/b17-10+
InChIKey
IWCAGALLNNRXDG-LICLKQGHSA-N
Compound name
3-(3-ethoxyphenyl)-4-[(E)-(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.0994 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.106676 175.4
[M+Na]+ 351.088618 187.6
[M-H]- 327.092124 184.3
[M+NH4]+ 346.133223 188.8
[M+K]+ 367.062558 182.5
[M+H-H2O]+ 311.096660 167.2
[M+HCOO]- 373.097601 195.9
[M+CH3COO]- 387.113251 187.9
[M+Na-2H]- 349.074066 175.2
[M]+ 328.09885142 182.5
[M]- 328.09994858 182.5
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.