CID 702585

308294-33-9

Structural Information

Molecular Formula
C8H6F3NO3
SMILES
C1=CC(=O)N(C=C1C(F)(F)F)CC(=O)O
InChI
InChI=1S/C8H6F3NO3/c9-8(10,11)5-1-2-6(13)12(3-5)4-7(14)15/h1-3H,4H2,(H,14,15)
InChIKey
PZNZKQDJXMHRPL-UHFFFAOYSA-N
Compound name
2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

221.02998 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.037256 138.8
[M+Na]+ 244.019198 148.9
[M-H]- 220.022704 136.6
[M+NH4]+ 239.063803 155.4
[M+K]+ 259.993138 146.1
[M+H-H2O]+ 204.027240 130.6
[M+HCOO]- 266.028181 156.2
[M+CH3COO]- 280.043831 183.8
[M+Na-2H]- 242.004646 143.5
[M]+ 221.02943142 135.9
[M]- 221.03052858 135.9
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