CID 49871140

1221171-98-7

Structural Information

Molecular Formula
C7H4F3NO3
SMILES
C1=CN=C(C=C1C(=O)O)OC(F)(F)F
InChI
InChI=1S/C7H4F3NO3/c8-7(9,10)14-5-3-4(6(12)13)1-2-11-5/h1-3H,(H,12,13)
InChIKey
PGAJZMZZYBMULE-UHFFFAOYSA-N
Compound name
2-(trifluoromethoxy)pyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

207.01433 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.021606 135.6
[M+Na]+ 230.003548 144.8
[M-H]- 206.007054 133.1
[M+NH4]+ 225.048153 152.4
[M+K]+ 245.977488 142.9
[M+H-H2O]+ 190.011590 127.1
[M+HCOO]- 252.012531 153.1
[M+CH3COO]- 266.028181 180.4
[M+Na-2H]- 227.988996 141.5
[M]+ 207.01378142 132.6
[M]- 207.01487858 132.6
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