CID 670639

4-(2,4-difluoroanilino)-4-oxobutanoic acid

Structural Information

Molecular Formula
C10H9F2NO3
SMILES
C1=CC(=C(C=C1F)F)NC(=O)CCC(=O)O
InChI
InChI=1S/C10H9F2NO3/c11-6-1-2-8(7(12)5-6)13-9(14)3-4-10(15)16/h1-2,5H,3-4H2,(H,13,14)(H,15,16)
InChIKey
CVKGMFQQBVZJKC-UHFFFAOYSA-N
Compound name
4-(2,4-difluoroanilino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

229.05505 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.06233 145.1
[M+Na]+ 252.04427 152.7
[M-H]- 228.04777 145.1
[M+NH4]+ 247.08887 162.1
[M+K]+ 268.01821 150.1
[M+H-H2O]+ 212.05231 137.3
[M+HCOO]- 274.05325 165.8
[M+CH3COO]- 288.06890 189.9
[M+Na-2H]- 250.02972 147.5
[M]+ 229.05450 142.7
[M]- 229.05560 142.7
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

patents stripe