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 154.4
[M+Na]+ 280.07558 160.7
[M-H]- 256.07908 154.2
[M+NH4]+ 275.12018 170.2
[M+K]+ 296.04952 158.7
[M+H-H2O]+ 240.08362 146.6
[M+HCOO]- 302.08456 172.4
[M+CH3COO]- 316.10021 197.9
[M+Na-2H]- 278.06103 153.3
[M]+ 257.08581 151.5
[M]- 257.08691 151.5
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.