CID 6879983

573944-76-0

Structural Information

Molecular Formula
C16H16N4O2S
SMILES
CC(C)OC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CC=CO3
InChI
InChI=1S/C16H16N4O2S/c1-11(2)22-13-6-3-5-12(9-13)15-18-19-16(23)20(15)17-10-14-7-4-8-21-14/h3-11H,1-2H3,(H,19,23)/b17-10+
InChIKey
HHVHFGNGZKHSKT-LICLKQGHSA-N
Compound name
4-[(E)-furan-2-ylmethylideneamino]-3-(3-propan-2-yloxyphenyl)-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]+ 329.10668 174.7
[M+Na]+ 351.08862 187.9
[M+NH4]+ 346.13322 181.0
[M+K]+ 367.06256 183.5
[M-H]- 327.09212 179.7
[M+Na-2H]- 349.07407 182.0
[M]+ 328.09885 178.3
[M]- 328.09995 178.3
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.