CID 6879730

Mls000332345

Structural Information

Molecular Formula
C14H12N4OS
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=CC=CO3
InChI
InChI=1S/C14H12N4OS/c1-10-4-2-5-11(8-10)13-16-17-14(20)18(13)15-9-12-6-3-7-19-12/h2-9H,1H3,(H,17,20)/b15-9+
InChIKey
ZKLNVNFJFOJFNL-OQLLNIDSSA-N
Compound name
4-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

284.07318 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.08046 162.9
[M+Na]+ 307.06240 177.4
[M+NH4]+ 302.10700 170.3
[M+K]+ 323.03634 172.0
[M-H]- 283.06590 168.6
[M+Na-2H]- 305.04785 171.3
[M]+ 284.07263 167.0
[M]- 284.07373 167.0
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.