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 175.3
[M+Na]+ 351.08862 186.3
[M-H]- 327.09212 184.0
[M+NH4]+ 346.13322 188.3
[M+K]+ 367.06256 181.9
[M+H-H2O]+ 311.09666 167.0
[M+HCOO]- 373.09760 194.8
[M+CH3COO]- 387.11325 187.4
[M+Na-2H]- 349.07407 174.9
[M]+ 328.09885 181.4
[M]- 328.09995 181.4
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.