CID 167726396

En300-39680178

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]+ 254.11870 155.8
[M+Na]+ 276.10064 161.3
[M-H]- 252.10414 156.7
[M+NH4]+ 271.14524 171.7
[M+K]+ 292.07458 159.6
[M+H-H2O]+ 236.10868 149.2
[M+HCOO]- 298.10962 174.0
[M+CH3COO]- 312.12527 196.3
[M+Na-2H]- 274.08609 157.6
[M]+ 253.11087 154.2
[M]- 253.11197 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.