CID 6890449

678544-50-8

Structural Information

Molecular Formula
C18H17FN4O2S
SMILES
CCOC1=C(C=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=C(C=C3)F)OC
InChI
InChI=1S/C18H17FN4O2S/c1-3-25-15-9-4-12(10-16(15)24-2)11-20-23-17(21-22-18(23)26)13-5-7-14(19)8-6-13/h4-11H,3H2,1-2H3,(H,22,26)/b20-11+
InChIKey
VFCOORWQLBMFQY-RGVLZGJSSA-N
Compound name
4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.10562 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.11290 185.6
[M+Na]+ 395.09484 196.4
[M-H]- 371.09834 191.5
[M+NH4]+ 390.13944 196.3
[M+K]+ 411.06878 188.9
[M+H-H2O]+ 355.10288 174.9
[M+HCOO]- 417.10382 202.6
[M+CH3COO]- 431.11947 216.7
[M+Na-2H]- 393.08029 184.9
[M]+ 372.10507 189.7
[M]- 372.10617 189.7
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.