CID 24801475

2-[6-bromo-4-(4-chlorophenyl)-2-oxo-chromen-3-yl]-4-methyl-pent-4-enoic acid

Structural Information

Molecular Formula
C21H16BrClO4
SMILES
CC(=C)CC(C1=C(C2=C(C=CC(=C2)Br)OC1=O)C3=CC=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C21H16BrClO4/c1-11(2)9-16(20(24)25)19-18(12-3-6-14(23)7-4-12)15-10-13(22)5-8-17(15)27-21(19)26/h3-8,10,16H,1,9H2,2H3,(H,24,25)
InChIKey
GNYJEOYXAFFVJO-UHFFFAOYSA-N
Compound name
2-[6-bromo-4-(4-chlorophenyl)-2-oxochromen-3-yl]-4-methylpent-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.99203 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.99931 193.2
[M+Na]+ 468.98125 204.8
[M-H]- 444.98475 202.7
[M+NH4]+ 464.02585 206.3
[M+K]+ 484.95519 192.3
[M+H-H2O]+ 428.98929 192.3
[M+HCOO]- 490.99023 204.0
[M+CH3COO]- 505.00588 224.2
[M+Na-2H]- 466.96670 194.4
[M]+ 445.99148 216.5
[M]- 445.99258 216.5
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.