CID 25150855

Methyl n-[(2',4'-difluoro-4-hydroxy-5-iodobiphenyl-3-yl)carbonyl]-beta-alaninate

Structural Information

Molecular Formula
C17H14F2INO4
SMILES
COC(=O)CCNC(=O)C1=C(C(=CC(=C1)C2=C(C=C(C=C2)F)F)I)O
InChI
InChI=1S/C17H14F2INO4/c1-25-15(22)4-5-21-17(24)12-6-9(7-14(20)16(12)23)11-3-2-10(18)8-13(11)19/h2-3,6-8,23H,4-5H2,1H3,(H,21,24)
InChIKey
ZMRRBWRMQPQQAN-UHFFFAOYSA-N
Compound name
methyl 3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodobenzoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

460.99356 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.00084 191.3
[M+Na]+ 483.98278 192.0
[M-H]- 459.98628 187.4
[M+NH4]+ 479.02738 198.7
[M+K]+ 499.95672 193.9
[M+H-H2O]+ 443.99082 177.9
[M+HCOO]- 505.99176 205.6
[M+CH3COO]- 520.00741 221.5
[M+Na-2H]- 481.96823 178.0
[M]+ 460.99301 188.7
[M]- 460.99411 188.7
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

patents stripe