CID 17535105

2-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

221.02998 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.03726 138.8
[M+Na]+ 244.01920 148.9
[M-H]- 220.02270 136.6
[M+NH4]+ 239.06380 155.4
[M+K]+ 259.99314 146.1
[M+H-H2O]+ 204.02724 130.6
[M+HCOO]- 266.02818 156.2
[M+CH3COO]- 280.04383 183.8
[M+Na-2H]- 242.00465 143.5
[M]+ 221.02943 135.9
[M]- 221.03053 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

No literature data available for this compound.

Patent stripe

patents stripe