CID 129976335

2-[2-methyl-4-(trifluoromethyl)furan-3-yl]acetic acid

Structural Information

Molecular Formula
C8H7F3O3
SMILES
CC1=C(C(=CO1)C(F)(F)F)CC(=O)O
InChI
InChI=1S/C8H7F3O3/c1-4-5(2-7(12)13)6(3-14-4)8(9,10)11/h3H,2H2,1H3,(H,12,13)
InChIKey
NCEANSIKJITNCQ-UHFFFAOYSA-N
Compound name
2-[2-methyl-4-(trifluoromethyl)furan-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.03473 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.04201 136.6
[M+Na]+ 231.02395 146.4
[M-H]- 207.02745 136.5
[M+NH4]+ 226.06855 155.7
[M+K]+ 246.99789 145.4
[M+H-H2O]+ 191.03199 130.0
[M+HCOO]- 253.03293 155.0
[M+CH3COO]- 267.04858 182.0
[M+Na-2H]- 229.00940 140.3
[M]+ 208.03418 135.2
[M]- 208.03528 135.2
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

No patent data available for this compound.