CID 3075264

173469-89-1

Structural Information

Molecular Formula
C20H17ClO5
SMILES
CCC(C1=CC2=C(C=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C20H17ClO5/c1-3-14(20(23)24)12-6-9-16-15(10-12)17(22)19(25-2)18(26-16)11-4-7-13(21)8-5-11/h4-10,14H,3H2,1-2H3,(H,23,24)
InChIKey
ZDKKXZIAGZMERT-UHFFFAOYSA-N
Compound name
2-[2-(4-chlorophenyl)-3-methoxy-4-oxochromen-6-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.07645 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.08373 182.6
[M+Na]+ 395.06567 192.4
[M-H]- 371.06917 190.4
[M+NH4]+ 390.11027 195.0
[M+K]+ 411.03961 188.6
[M+H-H2O]+ 355.07371 175.4
[M+HCOO]- 417.07465 197.1
[M+CH3COO]- 431.09030 215.9
[M+Na-2H]- 393.05112 184.8
[M]+ 372.07590 190.3
[M]- 372.07700 190.3
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.