CID 138498487

(r)-2-((4-(2-chloro-4-fluorophenyl)-2-oxo-2h-chromen-7-yl)oxy)propanoic acid

Structural Information

Molecular Formula
C18H12ClFO5
SMILES
C[C@H](C(=O)O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C3=C(C=C(C=C3)F)Cl
InChI
InChI=1S/C18H12ClFO5/c1-9(18(22)23)24-11-3-5-13-14(8-17(21)25-16(13)7-11)12-4-2-10(20)6-15(12)19/h2-9H,1H3,(H,22,23)/t9-/m1/s1
InChIKey
MGGFVMLVVKOECB-SECBINFHSA-N
Compound name
(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

362.03574 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.04302 176.1
[M+Na]+ 385.02496 186.9
[M-H]- 361.02846 182.9
[M+NH4]+ 380.06956 188.8
[M+K]+ 400.99890 183.0
[M+H-H2O]+ 345.03300 168.3
[M+HCOO]- 407.03394 190.2
[M+CH3COO]- 421.04959 212.6
[M+Na-2H]- 383.01041 178.8
[M]+ 362.03519 182.2
[M]- 362.03629 182.2
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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