CID 9558466

585562-81-8

Structural Information

Molecular Formula
C17H15FN4O2S
SMILES
COC1=C(C=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3F)OC
InChI
InChI=1S/C17H15FN4O2S/c1-23-14-8-7-11(9-15(14)24-2)10-19-22-16(20-21-17(22)25)12-5-3-4-6-13(12)18/h3-10H,1-2H3,(H,21,25)/b19-10+
InChIKey
ORCGVIBERTZPBK-VXLYETTFSA-N
Compound name
4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.08997 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.09725 181.4
[M+Na]+ 381.07919 192.7
[M-H]- 357.08269 187.4
[M+NH4]+ 376.12379 192.7
[M+K]+ 397.05313 185.3
[M+H-H2O]+ 341.08723 170.9
[M+HCOO]- 403.08817 198.8
[M+CH3COO]- 417.10382 192.1
[M+Na-2H]- 379.06464 181.1
[M]+ 358.08942 185.2
[M]- 358.09052 185.2
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.