CID 2727918

300664-44-2

Structural Information

Molecular Formula
C11H12FNO3
SMILES
CC1=C(C=CC(=C1)F)NC(=O)CCC(=O)O
InChI
InChI=1S/C11H12FNO3/c1-7-6-8(12)2-3-9(7)13-10(14)4-5-11(15)16/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16)
InChIKey
ZTUOJUZSDAFSRS-UHFFFAOYSA-N
Compound name
4-(4-fluoro-2-methylanilino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.08012 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.08740 147.2
[M+Na]+ 248.06934 154.3
[M-H]- 224.07284 148.4
[M+NH4]+ 243.11394 164.5
[M+K]+ 264.04328 151.9
[M+H-H2O]+ 208.07738 140.2
[M+HCOO]- 270.07832 168.6
[M+CH3COO]- 284.09397 190.2
[M+Na-2H]- 246.05479 149.6
[M]+ 225.07957 146.3
[M]- 225.08067 146.3
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.