CID 25150856

N-[(2',4'-difluoro-4-hydroxy-5-iodobiphenyl-3-yl)carbonyl]-beta-alanine

Structural Information

Molecular Formula
C16H12F2INO4
SMILES
C1=CC(=C(C=C1F)F)C2=CC(=C(C(=C2)I)O)C(=O)NCCC(=O)O
InChI
InChI=1S/C16H12F2INO4/c17-9-1-2-10(12(18)7-9)8-5-11(15(23)13(19)6-8)16(24)20-4-3-14(21)22/h1-2,5-7,23H,3-4H2,(H,20,24)(H,21,22)
InChIKey
YZQVXOZCPWWABX-UHFFFAOYSA-N
Compound name
3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodobenzoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

446.9779 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.98518 187.5
[M+Na]+ 469.96712 188.1
[M-H]- 445.97062 182.5
[M+NH4]+ 465.01172 194.7
[M+K]+ 485.94106 189.5
[M+H-H2O]+ 429.97516 174.5
[M+HCOO]- 491.97610 200.7
[M+CH3COO]- 505.99175 217.2
[M+Na-2H]- 467.95257 174.2
[M]+ 446.97735 182.9
[M]- 446.97845 182.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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