CID 512952

Chembl374672

Structural Information

Molecular Formula
C17H17BrO5
SMILES
CC(=O)OC1=C(C(=O)C2=CC=CC=C2C1=O)CC(C(C)(C)O)Br
InChI
InChI=1S/C17H17BrO5/c1-9(19)23-16-12(8-13(18)17(2,3)22)14(20)10-6-4-5-7-11(10)15(16)21/h4-7,13,22H,8H2,1-3H3
InChIKey
CYGNKKPVRRKGOD-UHFFFAOYSA-N
Compound name
[3-(2-bromo-3-hydroxy-3-methylbutyl)-1,4-dioxonaphthalen-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

380.02594 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.03322 177.5
[M+Na]+ 403.01516 187.5
[M-H]- 379.01866 183.1
[M+NH4]+ 398.05976 193.6
[M+K]+ 418.98910 176.8
[M+H-H2O]+ 363.02320 177.2
[M+HCOO]- 425.02414 191.7
[M+CH3COO]- 439.03979 213.2
[M+Na-2H]- 401.00061 180.2
[M]+ 380.02539 198.7
[M]- 380.02649 198.7
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.