CID 6889054

575469-95-3

Structural Information

Molecular Formula
C18H15FN4O3S
SMILES
CC(=O)OC1=C(C=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3F)OC
InChI
InChI=1S/C18H15FN4O3S/c1-11(24)26-15-8-7-12(9-16(15)25-2)10-20-23-17(21-22-18(23)27)13-5-3-4-6-14(13)19/h3-10H,1-2H3,(H,22,27)/b20-10+
InChIKey
CYNOKKZYJVQZBK-KEBDBYFISA-N
Compound name
[4-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.0849 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.09218 189.6
[M+Na]+ 409.07412 202.1
[M+NH4]+ 404.11872 194.1
[M+K]+ 425.04806 195.7
[M-H]- 385.07762 191.6
[M+Na-2H]- 407.05957 196.0
[M]+ 386.08435 192.1
[M]- 386.08545 192.1
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.