CID 6878718

478257-03-3

Structural Information

Molecular Formula
C14H12N4O2S
SMILES
COC1=CC=CC=C1C2=NNC(=S)N2/N=C/C3=CC=CO3
InChI
InChI=1S/C14H12N4O2S/c1-19-12-7-3-2-6-11(12)13-16-17-14(21)18(13)15-9-10-5-4-8-20-10/h2-9H,1H3,(H,17,21)/b15-9+
InChIKey
FNOATLQBOUVXOX-OQLLNIDSSA-N
Compound name
4-[(E)-furan-2-ylmethylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.06808 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.07536 166.1
[M+Na]+ 323.05730 178.4
[M-H]- 299.06080 174.9
[M+NH4]+ 318.10190 180.3
[M+K]+ 339.03124 173.8
[M+H-H2O]+ 283.06534 158.0
[M+HCOO]- 345.06628 187.3
[M+CH3COO]- 359.08193 179.2
[M+Na-2H]- 321.04275 167.6
[M]+ 300.06753 172.1
[M]- 300.06863 172.1
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.