CID 54693872

3-[1-(4-bromo-phenyl)-2-methyl-propyl]-4-hydroxy-chromen-2-one

Structural Information

Molecular Formula
C19H17BrO3
SMILES
CC(C)[C@@H](C1=CC=C(C=C1)Br)C2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C19H17BrO3/c1-11(2)16(12-7-9-13(20)10-8-12)17-18(21)14-5-3-4-6-15(14)23-19(17)22/h3-11,16,21H,1-2H3/t16-/m0/s1
InChIKey
KGDWLSFLMSFPSU-INIZCTEOSA-N
Compound name
3-[(1S)-1-(4-bromophenyl)-2-methylpropyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.0361 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.04338 180.8
[M+Na]+ 395.02532 191.4
[M-H]- 371.02882 190.3
[M+NH4]+ 390.06992 195.9
[M+K]+ 410.99926 180.8
[M+H-H2O]+ 355.03336 179.3
[M+HCOO]- 417.03430 196.9
[M+CH3COO]- 431.04995 212.6
[M+Na-2H]- 393.01077 184.7
[M]+ 372.03555 201.3
[M]- 372.03665 201.3
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

No patent data available for this compound.