CID 9620570

Methyl 4-((e)-{[5-thioxo-3-(trifluoromethyl)-1,5-dihydro-4h-1,2,4-triazol-4-yl]imino}methyl)benzoate

Structural Information

Molecular Formula
C12H9F3N4O2S
SMILES
COC(=O)C1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C(F)(F)F
InChI
InChI=1S/C12H9F3N4O2S/c1-21-9(20)8-4-2-7(3-5-8)6-16-19-10(12(13,14)15)17-18-11(19)22/h2-6H,1H3,(H,18,22)/b16-6+
InChIKey
LCMPIEWDGIEKAF-OMCISZLKSA-N
Compound name
methyl 4-[(E)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.03983 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.04711 171.4
[M+Na]+ 353.02905 178.9
[M+NH4]+ 348.07365 174.2
[M+K]+ 369.00299 175.0
[M-H]- 329.03255 167.4
[M+Na-2H]- 351.01450 174.1
[M]+ 330.03928 171.2
[M]- 330.04038 171.2
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.