CID 9637388

578746-67-5

Structural Information

Molecular Formula
C17H13FN4O2S
SMILES
COC(=O)C1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=C(C=C3)F
InChI
InChI=1S/C17H13FN4O2S/c1-24-16(23)13-4-2-11(3-5-13)10-19-22-15(20-21-17(22)25)12-6-8-14(18)9-7-12/h2-10H,1H3,(H,21,25)/b19-10+
InChIKey
UTINKGMTKURPKM-VXLYETTFSA-N
Compound name
methyl 4-[(E)-[3-(4-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 181.0
[M+Na]+ 379.06352 193.9
[M+NH4]+ 374.10812 186.3
[M+K]+ 395.03746 187.0
[M-H]- 355.06702 183.5
[M+Na-2H]- 377.04897 188.4
[M]+ 356.07375 183.7
[M]- 356.07485 183.7
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.