CID 118309687

5-methoxy-2-(trifluoromethyl)pyridine-4-carboxylic acid

Structural Information

Molecular Formula
C8H6F3NO3
SMILES
COC1=CN=C(C=C1C(=O)O)C(F)(F)F
InChI
InChI=1S/C8H6F3NO3/c1-15-5-3-12-6(8(9,10)11)2-4(5)7(13)14/h2-3H,1H3,(H,13,14)
InChIKey
KIQJUPGCYCBMJI-UHFFFAOYSA-N
Compound name
5-methoxy-2-(trifluoromethyl)pyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

221.02998 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.037256 139.8
[M+Na]+ 244.019198 149.6
[M-H]- 220.022704 137.6
[M+NH4]+ 239.063803 156.4
[M+K]+ 259.993138 147.5
[M+H-H2O]+ 204.027240 131.5
[M+HCOO]- 266.028181 157.0
[M+CH3COO]- 280.043831 184.6
[M+Na-2H]- 242.004646 144.5
[M]+ 221.02943142 137.6
[M]- 221.03052858 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