CID 68050402

2-(difluoromethoxy)isonicotinic acid

Structural Information

Molecular Formula
C7H5F2NO3
SMILES
C1=CN=C(C=C1C(=O)O)OC(F)F
InChI
InChI=1S/C7H5F2NO3/c8-7(9)13-5-3-4(6(11)12)1-2-10-5/h1-3,7H,(H,11,12)
InChIKey
UZXZLODCGSAFNJ-UHFFFAOYSA-N
Compound name
2-(difluoromethoxy)pyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

34
Patents

189.02374 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.03102 132.6
[M+Na]+ 212.01296 141.1
[M-H]- 188.01646 131.2
[M+NH4]+ 207.05756 150.0
[M+K]+ 227.98690 139.6
[M+H-H2O]+ 172.02100 124.6
[M+HCOO]- 234.02194 151.8
[M+CH3COO]- 248.03759 178.8
[M+Na-2H]- 209.99841 137.1
[M]+ 189.02319 130.8
[M]- 189.02429 130.8
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

patents stripe