CID 82820600

1555682-41-1

Structural Information

Molecular Formula
C11H11F2NO3
SMILES
CC(C)(C(=O)NC1=CC(=CC(=C1)F)F)C(=O)O
InChI
InChI=1S/C11H11F2NO3/c1-11(2,10(16)17)9(15)14-8-4-6(12)3-7(13)5-8/h3-5H,1-2H3,(H,14,15)(H,16,17)
InChIKey
OBWGJQXZQWRUKZ-UHFFFAOYSA-N
Compound name
3-(3,5-difluoroanilino)-2,2-dimethyl-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.0707 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.07798 149.0
[M+Na]+ 266.05992 156.6
[M-H]- 242.06342 149.2
[M+NH4]+ 261.10452 165.6
[M+K]+ 282.03386 154.4
[M+H-H2O]+ 226.06796 141.8
[M+HCOO]- 288.06890 167.8
[M+CH3COO]- 302.08455 193.3
[M+Na-2H]- 264.04537 151.8
[M]+ 243.07015 146.5
[M]- 243.07125 146.5
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.