CID 6878394

478255-92-4

Structural Information

Molecular Formula
C15H14N4OS
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=CC=C(O3)C
InChI
InChI=1S/C15H14N4OS/c1-10-4-3-5-12(8-10)14-17-18-15(21)19(14)16-9-13-7-6-11(2)20-13/h3-9H,1-2H3,(H,18,21)/b16-9+
InChIKey
UOINCVLWYNHVCT-CXUHLZMHSA-N
Compound name
4-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

298.08884 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.09612 168.0
[M+Na]+ 321.07806 181.1
[M-H]- 297.08156 177.1
[M+NH4]+ 316.12266 182.8
[M+K]+ 337.05200 175.6
[M+H-H2O]+ 281.08610 160.2
[M+HCOO]- 343.08704 188.7
[M+CH3COO]- 357.10269 181.2
[M+Na-2H]- 319.06351 168.2
[M]+ 298.08829 173.5
[M]- 298.08939 173.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.