CID 167726396

2-acetamido-3-(4-fluorophenyl)-3-methylbutanoic acid

Structural Information

Molecular Formula
C13H16FNO3
SMILES
CC(=O)NC(C(=O)O)C(C)(C)C1=CC=C(C=C1)F
InChI
InChI=1S/C13H16FNO3/c1-8(16)15-11(12(17)18)13(2,3)9-4-6-10(14)7-5-9/h4-7,11H,1-3H3,(H,15,16)(H,17,18)
InChIKey
HNBIQQZGSVLWHM-UHFFFAOYSA-N
Compound name
2-acetamido-3-(4-fluorophenyl)-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.11142 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.118696 155.8
[M+Na]+ 276.100638 161.3
[M-H]- 252.104144 156.7
[M+NH4]+ 271.145243 171.7
[M+K]+ 292.074578 159.6
[M+H-H2O]+ 236.108680 149.2
[M+HCOO]- 298.109621 174.0
[M+CH3COO]- 312.125271 196.3
[M+Na-2H]- 274.086086 157.6
[M]+ 253.11087142 154.2
[M]- 253.11196858 154.2
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.