CID 58218046

950857-36-0

Structural Information

Molecular Formula
C14H9F3INO3
SMILES
CC1=C(C=C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)C(=O)O)I
InChI
InChI=1S/C14H9F3INO3/c1-7-11(18)6-10(13(21)22)12(20)19(7)9-4-2-3-8(5-9)14(15,16)17/h2-6H,1H3,(H,21,22)
InChIKey
FZFNPLQNLXPFTE-UHFFFAOYSA-N
Compound name
5-iodo-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

422.95792 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.96520 171.6
[M+Na]+ 445.94714 175.4
[M-H]- 421.95064 166.0
[M+NH4]+ 440.99174 179.9
[M+K]+ 461.92108 176.6
[M+H-H2O]+ 405.95518 158.3
[M+HCOO]- 467.95612 183.2
[M+CH3COO]- 481.97177 211.4
[M+Na-2H]- 443.93259 161.7
[M]+ 422.95737 167.2
[M]- 422.95847 167.2
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

patents stripe