CID 59608284

6-methoxy-5-(trifluoromethyl)nicotinic acid

Structural Information

Molecular Formula
C8H6F3NO3
SMILES
COC1=C(C=C(C=N1)C(=O)O)C(F)(F)F
InChI
InChI=1S/C8H6F3NO3/c1-15-6-5(8(9,10)11)2-4(3-12-6)7(13)14/h2-3H,1H3,(H,13,14)
InChIKey
RFXPVNUCYNQFSJ-UHFFFAOYSA-N
Compound name
6-methoxy-5-(trifluoromethyl)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

221.02998 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.03726 139.8
[M+Na]+ 244.01920 149.6
[M-H]- 220.02270 137.6
[M+NH4]+ 239.06380 156.4
[M+K]+ 259.99314 147.5
[M+H-H2O]+ 204.02724 131.5
[M+HCOO]- 266.02818 157.0
[M+CH3COO]- 280.04383 184.6
[M+Na-2H]- 242.00465 144.5
[M]+ 221.02943 137.6
[M]- 221.03053 137.6
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