CID 24801474

Schembl12629989

Structural Information

Molecular Formula
C20H14BrClO4
SMILES
C=CCC(C1=C(C2=C(C=CC(=C2)Br)OC1=O)C3=CC=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C20H14BrClO4/c1-2-3-14(19(23)24)18-17(11-4-7-13(22)8-5-11)15-10-12(21)6-9-16(15)26-20(18)25/h2,4-10,14H,1,3H2,(H,23,24)
InChIKey
GOYBBDIAGITJPK-UHFFFAOYSA-N
Compound name
2-[6-bromo-4-(4-chlorophenyl)-2-oxochromen-3-yl]pent-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

431.9764 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.98368 189.2
[M+Na]+ 454.96562 201.6
[M-H]- 430.96912 198.8
[M+NH4]+ 450.01022 203.0
[M+K]+ 470.93956 188.8
[M+H-H2O]+ 414.97366 188.3
[M+HCOO]- 476.97460 201.3
[M+CH3COO]- 490.99025 220.6
[M+Na-2H]- 452.95107 192.0
[M]+ 431.97585 212.7
[M]- 431.97695 212.7
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