CID 3073293

Tei-1365

Structural Information

Molecular Formula
C16H13FN2O6
SMILES
CC1=C(C(=C(C(=N1)C)C(=O)OC)C2=C(C=CC(=C2)[N+](=O)[O-])F)C(=O)O
InChI
InChI=1S/C16H13FN2O6/c1-7-12(15(20)21)14(13(8(2)18-7)16(22)25-3)10-6-9(19(23)24)4-5-11(10)17/h4-6H,1-3H3,(H,20,21)
InChIKey
KWDFKWDTUPMVNM-UHFFFAOYSA-N
Compound name
4-(2-fluoro-5-nitrophenyl)-5-methoxycarbonyl-2,6-dimethylpyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.07578 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.08306 173.5
[M+Na]+ 371.06500 181.9
[M-H]- 347.06850 177.6
[M+NH4]+ 366.10960 184.0
[M+K]+ 387.03894 175.0
[M+H-H2O]+ 331.07304 169.0
[M+HCOO]- 393.07398 193.3
[M+CH3COO]- 407.08963 206.9
[M+Na-2H]- 369.05045 175.1
[M]+ 348.07523 174.7
[M]- 348.07633 174.7
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.