CID 386289

Nsc678046

Structural Information

Molecular Formula
C19H21BrO3
SMILES
C1C2CC3CC1CC(C2)(C3)C(=O)C4C(O4)C5=C(C=C(C=C5)Br)O
InChI
InChI=1S/C19H21BrO3/c20-13-1-2-14(15(21)6-13)16-17(23-16)18(22)19-7-10-3-11(8-19)5-12(4-10)9-19/h1-2,6,10-12,16-17,21H,3-5,7-9H2
InChIKey
WVPPKANAXCRNKN-UHFFFAOYSA-N
Compound name
1-adamantyl-[3-(4-bromo-2-hydroxyphenyl)oxiran-2-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.0674 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.07468 178.9
[M+Na]+ 399.05662 185.7
[M-H]- 375.06012 182.5
[M+NH4]+ 394.10122 194.4
[M+K]+ 415.03056 176.3
[M+H-H2O]+ 359.06466 176.9
[M+HCOO]- 421.06560 180.5
[M+CH3COO]- 435.08125 187.4
[M+Na-2H]- 397.04207 186.4
[M]+ 376.06685 198.6
[M]- 376.06795 198.6
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.