CID 6859570

573695-17-7

Structural Information

Molecular Formula
C17H13FN4O2S
SMILES
COC(=O)C1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3F
InChI
InChI=1S/C17H13FN4O2S/c1-24-16(23)12-8-6-11(7-9-12)10-19-22-15(20-21-17(22)25)13-4-2-3-5-14(13)18/h2-10H,1H3,(H,21,25)/b19-10+
InChIKey
VVQYHKUGBRTSGK-VXLYETTFSA-N
Compound name
methyl 4-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.0743 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.08158 180.8
[M+Na]+ 379.06352 191.2
[M-H]- 355.06702 186.7
[M+NH4]+ 374.10812 191.8
[M+K]+ 395.03746 183.9
[M+H-H2O]+ 339.07156 170.3
[M+HCOO]- 401.07250 197.4
[M+CH3COO]- 415.08815 191.2
[M+Na-2H]- 377.04897 180.3
[M]+ 356.07375 182.9
[M]- 356.07485 182.9
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.