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
4
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]+ 348.03572 167.7
[M+Na]+ 370.01766 180.5
[M-H]- 346.02116 166.9
[M+NH4]+ 365.06226 179.5
[M+K]+ 385.99160 173.6
[M+H-H2O]+ 330.02570 157.7
[M+HCOO]- 392.02664 179.1
[M+CH3COO]- 406.04229 208.5
[M+Na-2H]- 368.00311 164.7
[M]+ 347.02789 169.0
[M]- 347.02899 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.