CID 3705370

2-[(2,6-difluorophenyl)formamido]-3-methylbutanoic acid

Structural Information

Molecular Formula
C12H13F2NO3
SMILES
CC(C)C(C(=O)O)NC(=O)C1=C(C=CC=C1F)F
InChI
InChI=1S/C12H13F2NO3/c1-6(2)10(12(17)18)15-11(16)9-7(13)4-3-5-8(9)14/h3-6,10H,1-2H3,(H,15,16)(H,17,18)
InChIKey
RNOQHFYNGRGYKE-UHFFFAOYSA-N
Compound name
2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.08636 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.09364 157.5
[M+Na]+ 280.07558 164.9
[M+NH4]+ 275.12018 161.7
[M+K]+ 296.04952 161.9
[M-H]- 256.07908 154.5
[M+Na-2H]- 278.06103 159.3
[M]+ 257.08581 157.1
[M]- 257.08691 157.1
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.