CID 24801473

Schembl12629990

Structural Information

Molecular Formula
C20H16BrClO4
SMILES
CCCC(C1=C(C2=C(C=CC(=C2)Br)OC1=O)C3=CC=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C20H16BrClO4/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/h4-10,14H,2-3H2,1H3,(H,23,24)
InChIKey
YGZMDFFUIRKFOT-UHFFFAOYSA-N
Compound name
2-[6-bromo-4-(4-chlorophenyl)-2-oxochromen-3-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

433.99203 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.99931 190.7
[M+Na]+ 456.98125 202.7
[M-H]- 432.98475 200.3
[M+NH4]+ 452.02585 204.4
[M+K]+ 472.95519 190.5
[M+H-H2O]+ 416.98929 189.7
[M+HCOO]- 478.99023 202.6
[M+CH3COO]- 493.00588 221.2
[M+Na-2H]- 454.96670 193.4
[M]+ 433.99148 214.8
[M]- 433.99258 214.8
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