CID 15764669

F8426-cinnamic acid

Structural Information

Molecular Formula
C13H9ClF3N3O3
SMILES
CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)/C=C/C(=O)O)Cl)F
InChI
InChI=1S/C13H9ClF3N3O3/c1-6-18-20(13(23)19(6)12(16)17)10-4-7(2-3-11(21)22)8(14)5-9(10)15/h2-5,12H,1H3,(H,21,22)/b3-2+
InChIKey
OMOLNTNDQXFKAY-NSCUHMNNSA-N
Compound name
(E)-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

0
Patents

347.02844 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.035716 167.7
[M+Na]+ 370.017658 180.5
[M-H]- 346.021164 166.9
[M+NH4]+ 365.062263 179.5
[M+K]+ 385.991598 173.6
[M+H-H2O]+ 330.025700 157.7
[M+HCOO]- 392.026641 179.1
[M+CH3COO]- 406.042291 208.5
[M+Na-2H]- 368.003106 164.7
[M]+ 347.02789142 169.0
[M]- 347.02898858 169.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.