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 169.1
[M+Na]+ 353.02905 179.8
[M-H]- 329.03255 169.3
[M+NH4]+ 348.07365 181.4
[M+K]+ 369.00299 173.9
[M+H-H2O]+ 313.03709 158.5
[M+HCOO]- 375.03803 182.2
[M+CH3COO]- 389.05368 205.1
[M+Na-2H]- 351.01450 169.2
[M]+ 330.03928 168.7
[M]- 330.04038 168.7
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.