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]+ 349.083056 173.5
[M+Na]+ 371.064998 181.9
[M-H]- 347.068504 177.6
[M+NH4]+ 366.109603 184.0
[M+K]+ 387.038938 175.0
[M+H-H2O]+ 331.073040 169.0
[M+HCOO]- 393.073981 193.3
[M+CH3COO]- 407.089631 206.9
[M+Na-2H]- 369.050446 175.1
[M]+ 348.07523142 174.7
[M]- 348.07632858 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.